bluuebunny/crossref_metadata_2025 huggingface dataset:
Textbook of Agricultural Microbiology
Authors: Saha Bholanath
Published: August 2023

"The book covers the fundamentals of agricultural microbiology, including bacteriology, plant pathology, soil microbiology, food microbiology. This book was carefully put together with the variety of course reading materials and the academic background of agricultural students in mind. To aid students in understanding and memory, the suggested book covers all essential facets of agricultural microbiology in a clear, concise manner."
Environmental Disruptions: Planet Earth in the Vicious Cycle of Pollution, Global Warming, and Climate Change
Authors: Singh Vir
Published: August 2023

"In ""ENVIRONMENTAL DISRUPTIONS: Planet Earth in the Vicious Cycle of Pollution, Global Warming, and Climate Change,"" renowned environmentalist Prof. Vir Singh presents a groundbreaking exploration of the pressing challenges facing our planet. As the world grapples with the consequences of human activities, our environment has become increasingly disrupted. Pollution, global warming, and climate change threaten the delicate balance of Earth's ecosystems, and the urgency to address these issues has never been greater. Drawing on extensive research and his own experiences as an advocate for environmental sustainability, Prof. Singh reveals the intricate web of connections that link our actions to the planet's health. With alarming clarity, he uncovers the devastating consequences of pollution, exposing the far-reaching impact on ecosystems, biodiversity, and human well-being. Through a comprehensive analysis, Prof. Singh unveils the interconnected nature of global warming and climate change, demonstrating how these phenomena exacerbate environmental disruptions and vice versa. From rising sea levels to extreme weather events, he offers a sobering examination of the threats faced by communities worldwide. However, this book is not solely a grim portrayal of our current predicament. Prof. Vir Singh offers practical solutions to the worsening problem of environmental disruptions. He highlights the importance of collective action and technological advancements in combating the vicious cycle we find ourselves in. With the compelling blend of scientific, personal anecdotes, and a hopeful vision, this book serves as a vital resource for graduate and post-graduate students and anyone seeking a deeper understanding of the environmental challenges we face. “Environmental Disruptions” is an urgent wake-up call and rallying cry for us all to take responsibility and work towards a thriving and sustainable future. For everyone concerned about the fate of our planet and seeking the knowledge and inspiration to make a difference, “Environmental Disruptions” is an essential read. Prof. Vir Singh's expertise, compassion, and unwavering dedication make the book a clarion call for urgent action in the face of environmental crisis."
Renewable Energy Sources
Authors: Panwar N L
Published: August 2023

The purpose of this book is to provide a basic understanding of the different forms of renewable energy. This textbook emphasizes bioenergy, solar, wind, MHD, hydro, and OTEC. The fundamental analysis of different renewable energy systems is discussed. A total of thirteen chapters are included in this book, presenting the state of the art of renewable energy systems and their applications. An overview of the current renewable energy scenario in India is provided in the opening chapter of this book. The following chapters cover solar, wind, biomass energy, pellets and baling, biodiesel production, biogas, fuel cells, micro hydropower plants, and energy conservation in agriculture. Those who are interested in the field of renewable energy will find this book to be invaluable. This is for undergraduate and postgraduate engineering students, researchers, and anyone else who is interested in this field.
Waste and By-products Utilization
Authors: Panwar N.L. , Rathore Neelam
Published: August 2023

"The present book “ Waste and By-products Utilization” is present in a balanced way theory and practice of waste management, so that a conscious selection, design and operation of the management of waste may be practised. This book provides a detailed overview of urban liquid and solid waste management, industrial liquid and solid waste (including hazardous and non-hazardous waste streams) management and waste management technologies. The book provides technologies covering useful waste treatment technology options, which can not only control pollution, but also ensure maximizing resource recovery from waste. The new technologies have been incorporated to give the reader the tools necessary to plan and evaluate alternative solid waste management systems. Besides being used as textbooks at academic institutions, it is believed that this book is an important for practising professionals, such as engineers, biologists, chemists and environmental scientists, acting in consulting companies, and environmental agencies. The information provided in the book will be useful to waste management practitioners and help them manage their waste in an environmentally sound manner."
Duck Rearing and Health Management
Authors: Das Gunjan
Published: August 2023

"The book has been prepared primarily with an idea of satisfying the criteria of the Housing, feeding, nutritional and health management of duck for the veterinary students and poultry entrepreneurs. Though ducks’ meat and eggs contribution in providing high-quality nutritional food but the production of meat and duck eggs is still lower as compared to chickens. They feed on like insects, snails and waste from kitchen, paddy grains and weeds as natural sources, yet extra feed supplements also need to be provided for better production. We would like to thank the contributors of various chapters for their timely diligence in preparing the chapters so informatively. The book is divided in various chapters (Housing, feeding, nutritional and health management etc.). Under health management, infectious and non-infectious diseases are dealt with elaborately. Within each chapter, diseases are listed alphabetically apart from an index, which will further help the reader to quickly locate the required information. Different photographs pertaining to the health and disease management in ducks have been duly presented in places where they are required."
Role of Agrometeorology to Mitigate the Impact of Climate Change
Authors: Kumar Sunil
Published: August 2023

"The book covers the whole process of agromet advisory services for understanding the nature of the weather forecast, gathering the observational data with which to initialize and verify forecast data, and then interpreting the output and putting it into a form which is relevant to farmers and different stakeholders. The book also describes how agro advisory bulletins based on weather forecast of a region are helpful to design different farm operations like field preparation, sowing, irrigation scheduling, fertilizer application as well as overall crop planning and livestock management according to forecasted weather condition. T he book also describes the beneficial role of agro-meteorology in different agricultural and allied sectors to increase farmers’ income and secure food security. This book will help the readers to understand the role of weather forecast and agromet advisory services to combat the effect of extreme weather events like flood and drought. This book further highlights the changes in water resources due to climate change."
Farmers Empowerment and Entrepreneurial Development Through FPOS and Start-UPS
Authors: Jayaraghavendra Rao V.K. , Venkattakumar R. , .Narayana C.K , Vasanthi C.
Published: August 2023

"The book is designed to expose the users to various aspects of hortipreneurship and value addition opportunities through farmers empowerment and entrepreneurial development through FPOs and Start-ups which is a different game per se, both through diversification and business strategies. "
Keys to Success in Forestry
Authors: Nayak Manas Ranjan
Published: August 2023

Forestry is the art, science and business of managing forests to achieve a desire set of goals that range from timber production to ecosystem services or we can say that it is the profession embracing the science, art and practice of creating, managing, using and conserving forests and associated resources for human benefit and in a sustainable manner to meet desired goals, needs and values. This book presents a broad overview of the profession of forestry. The book details several key fields within forestry including agroforestry, silviculture, forest mensuration, forest management, policy and law & forest statistics. Chapters presented in the book specifically deals with the forest product utilization, its protection, biotechnology, forest ecology, biodiversity, environment and engineering. Also, the chapters discuss about the physiology of tree, tree-seed biotechnology, wildlife management and harvest, processing and disposal of forest produce. Unlike other introductory forestry texts, which focus mostly on the ecology of the forests rather than practical concepts forests, Key to Success in Forestry encompasses statistical, ecological and social aspects providing a uniquely balanced text. The objective of this book is to provide readers with a global and comprehensive overview of the exciting fields of study that centre on forest, with a hope that the brief introduction to forestry will enhance the enthusiasm to delve more deeply into these fascinating fields.
Principles of Landscape Architecture
Authors: Mishra Pragnyashree
Published: August 2023

The present textbook covers the syllabus in nine chapters. Simple and lucid language has been used for easy understanding of the beginners. The information contained in the book has been gathered from various published sources and internet websites. Questions are set at the end of each chapter to assess the understanding of the students.
Plant Breeding: Fundamentals and Applications
Authors: Sharma A.K.
Published: August 2023

Plant breeders employ a variety of techniques to improve the genetic composition of the crop and a successful strategy is dependent on the physical, physiological and hereditary characteristics of the plant.
Principles of Organic Farming
Authors: Walia S.S.
Published: August 2023

The book “Principles of Organic Farming” carries detailed and comprehensive information regarding organic farming concept, characteristics, principles, its types, history of organic farming and initiative taken for promotion of organic agriculture, organic ecosystem and their concepts, organic nutrient/weed/insect/disease management, organic production requirements, national program for organic production and certification, food processing and handling, organic postharvest handling, economic considerations, viability, export and marketing of organic products, organic farming in dryland areas, integrated organic farming systems, good agricultural practices their concept & strategies, lessons learnt from organic farming.
Sustainable Agriculture: Theory and Practices
Authors: Maharana Bidyadhar
Published: August 2023

"There are twelve chapters in this Book. The first Chapter is introductory which gives the basics of agriculture and food security. Chapter-2 deals with basics of sustainable agriculture and alternative agriculture that includes organic farming, ecological farming, bio-dynamic farming, natural farming and zero budget natural farming (ZBNF) etc are dealt in Chapter -3. Chapter-4 describes soil and plant nutrients that are required for plant growth. Water management and dryland technology for sustainable crop production are dealt in Chapter-5. Chapter-6 explains the integrated pest management tactics while Chapter-7 deals with diversified farming systems and integrated farming systems. Chapter-8 deals with sustainable natural resource management and Chapter-9 describes the nutrition sensitive food system in the context of sustainability. Chapter-10 deals with conservation agriculture and Chapter-11 focuses on climate resilient agriculture for sustainable crop production. Chapter-12 summarise sustainable agriculture practices. All chapters are well-illustrated with appropriately placed data, tables, figures, and photographs and supported with extensive and most recent references. "
Theory Sample Surveys and Statistical Decisions: 2nd Fully Revised and Enlarged Edition
Authors: Kushwaha K.S.
Published: August 2023

"In this second edition of the book, has two new chapters (14) Multiple & Partial Correlation Regression and (15) Non-Parametric Methods of significant academic importance have been incorporated. Some numerical examples on Multiple and Partial correlation-regress ion coefficients based on their fundamental definitions have been provided. In 14th chapter, the process of how to calculate Spearman's rank correlation, partial correlation, multiple correlation coefficient and multiple regression using their fundamental definitions as well as appropriate statistics formula in terms of simple correlation coefficients have been provided. In 15th Chapter, the data collected in social sciences are usually based on answers provided by respondents through their memories which often suffer due to their memory laps, intentional errors etc. The most appropriate methods (N.D. Methods) to analyse such data are provided. The appropriate empirical studies in both the chapters have been provided to the students and it's words to be familiar easily with the basic and crystal clear concepts of the subject matters. These examples will be proved to be very significant assets to its readers and users to understand the subject matter very fundamentally."
Principles, Evaluation and Methods in Food Science
Authors: Jyothi S.Vijaya
Published: August 2023

"Food science is all of the science involved in taking agricultural food products from the farmer's gate to the grocery store, restaurant, or dinner table. Food scientists work with all sectors of agriculture. Food science includes both basic and applied biology, microbiology, chemistry, math, business, engineering, physics, and other disciplines. A food scientist's goal is to make safe, high quality food products that are profitable to all segments of agriculture. Food science students can also compete in national competitions dealing with food, such as Dairy Judging, Meats Judging, New Product Development, and the Research Chef's Association. The book demonstrates principles and evaluation practices behind starch, fruits and vegetables, milk and milk products, egg foams and emulsions, meat, fats and oils, sugar and jaggery cookeries, and preservation practical's include drying and dehydration of fruits and vegetables, jams and jelly making, fruit juices, squashes and pickling."
Basic Concepts in Horticulture
Authors: Haldavanekar Pradeep
Published: August 2023

The book entitled “Basic Concepts in Horticulture” is ideal for any introductory course in horticulture science and tried to encompass detailed fundamentals one should understand in a holistic manner. Coverage includes about 59 critical topics for understanding fundamental concepts,  relationship between horticulture and the environment, classification of plants, plant anatomy and morphology, plant propagation concepts, media, nutrients and fertilizers, nursery site selection, plant growth regulators, canopy management, flowering and fruiting habits, harvesting and post-harvest management, recent trends in horticulture, climate change, challenges and opportunities, ambitious horticulture development schemes, career opportunities, urban horticulture, biodiversity conservation, Intellectual property rights
Advanced Extension & Communication Strategies for Sustainable Livelihood Through Animal Husbandry and Allied Farming System
Authors: Goswami Arunasis , Biswas Sukanta
Published: August 2023

The book is divided into two advanced thematic area, where in first part, 22 numbers of nationally acclaimed eminent author's contributed in various aspects of 'Advanced Extension and Communication Strategies' and in second part, 21 numbers of eminent resource persons explained different concepts of 'Applied Extension & Communication Strategies for Sustainable Livelihood Through Animal Husbandry & Allied Farming System'. In these two thematic area, several nationally acclaimed eminent authors contributed on various topics of basic & advanced communication-management skills , problem solving, Negotiation, project management skills, social networking, conflict & stress management, emotional intelligence, ICT in knowledge management, technology socialization, supply chain management and research prioritization techniques have well been accommodated and supported by advanced research methodology and empirical studies. Considering the need and importance of sustainable and holistic societal development and developing competency and efficiency of the extension performers, this multi-authorship compilation will be immense helpful and educative for the faculty, scholars, researchers and field functionaries of Extension education in pan India.
Food Analysis and Quality Control
Authors: Deshpande Hemant W. , Poshadari A.
Published: August 2023

This book "Food Analysis & Quality Control" is an important ready-made tool covering topics from analysis and quality control of cereals, Pulses, Oilseeds, Fruits and Vegetable Products, Milk and Milk Products, Poultry, Meat and Fish Products, Water, alcohol analysis, Food Testing and Rapid detection methods, Food Adulteration Testing methods, Detection of adulterants in food articles, Food Microbiology, FSSAI and General understanding of food safety ecosystem in India, Food Chemistry and Nutrition, Food Safety and Quality Assurance.
Agricultural Marketing
Authors: Gowri Uma
Published: August 2023

"This book “Agricultural Marketing” is handy for understanding the subject of agricultural marketing logically with the structured questions and answers covering wide areas. The main aim of the publication of the book is to meet the demand of aspirants who availed with the limited sources of objective Agricultural Marketing. Using a combination of authoritative and clear text, it explores thrust corners of everything from importance to information technology on agricultural marketing by enveloping Marketing functions, Marketing Channel, Market Functionaries, Agricultural Price policy, Marketing institutions and much more! The book is great for revising and learning important current topics in Agricultural Marketing and will help students to enhance rapid learning and score good marks in the exams."
Glossary of Research Methodology
Authors: Kishore Awadhesh
Published: August 2023

In this book an attempt to clearly illustrate the terms related to the aspect of social research in the context of Extension Education. In order to ease the understanding of basic concepts, widely used simplest research methods and tools and techniques of data collection, we have divided the book into four parts, Foundations of social research, Research methods, Tools and techniques of data collection and Data processing and report writing. Research Methods deals with the three major research methods used in extension education/ Agricultural extension, namely survey research, action research and case study. This book will be instrumental in developing the understanding of scientific research and its process among the students of agricultural extension/ extension education.
A Handbook of Horticultural Sciences: Vol.03: Spices, Plantation, Medicinal, Aromatic Crops and Post Harvest Management
Authors: Vanangamudi K.
Published: August 2023

"Considering the economic importance of Spices, Condiments & Plantation Crops, Medicinal & Aromatic Crops and Post-Harvest Management, ‘A Handbook of Horticultural Sciences Volume 3’: Spices, Plantation, Medicinal & Aromatic Crops and Post-Harvest Management is prepared. Each chapter with respect to crops deals with origin and distribution, economic importance, species, varieties, hybrids and its characteristics, climatic and soil requirements, propagation, propagating materials and planting, cultural practices, plant protection measures, physiological disorders, harvesting, post-harvest handling and storage. Apart from the above information, separate unit on post-harvest technology of horticultural crops is included which covers the different techniques of post-harvest handling and management, and value addition of all kinds of horticultural crops. This book has been prepared for the benefit of scientists, students, extension personnel, progressive growers and entrepreneurs and in particular the horticulture and agriculture graduates."
Pig Production and Management
Authors: Kumar Vijay
Published: August 2023

"The book explores the fascinating world of pig farming within the unique context of this vibrant nation. From the historical roots of pig farming to the intricacies of breed selection, reproductive management, nutrition, and disease control, this book aims to be a comprehensive guide for pig farmers, enthusiasts, and agricultural professionals alike. The comprehensive guide on pig production and management, provides a valuable resource for farmers, researchers, students, and anyone interested in the field of pig farming. The book bridges the gap between theory and practical applications, offering practical insights, scientific information, and best practices that can be implemented on pig farms."
Concepts in Bioinformatics: From Basics to Advanced
Authors: Mukhopadhyay Chandra Sekhar , Singh N. , Malik Yashpal Singh
Published: August 2023

Bioinformatics is an extremely important field of biological science that also includes in-depth knowledge and skill in statistics and computer science. With the advance of new sequencing projects, bioinformatics helps to comprehend biological processes to primarily serve the agriculture and healthcare sectors with various spinoffs. To address the advances and awareness in bioinformatics to students and researchers this book will serve as a quick reference book on the subject. Bioinformatics is essential in all the fields of biotechnology and molecular biology that deal with molecular data. Thus the subject caters to divergent disciplines of biological science. The book on Concepts in Bioinformatics, Basics to Advances is a compilation of basic information on bioinformatics and also includes advanced areas that are required by students and professionals. The authors have great knowledge and experience in putting together updated information on animal biotechnology through eminent experts. The beginning of the book familiarizes the readers with the concept of bioinformatics and its history. Then some important concepts of basic bioinformatics have been discussed in the subsequent five chapters, that includes, databases, multiple sequence alignment, primer designing, and molecular phylogeny. This section is important to the postgraduate students of bioinformatics, biotechnology, and molecular biology. Chapters 9 to chapter 14 discusses BLAST and FASTA, protein structure prediction through homology modeling and molecular modeling, which are equally important for acquiring skills for in silico analysis. The last three chapters of the book discuss some advanced components of bioinformatics, namely, drug designing, systems biology, and synthetic biology. In general, the book is meant as a “short introduction” to bioinformatics and can be used as a sensitizer to study the subject. The book provides a comprehensive introduction to the field of bioinformatics, covering a range of topics from basic concepts to advanced techniques. The book is aimed at students, researchers, and educators in the field of biotechnology and bioinformatics, and is designed to be a valuable resource for those just starting out in the field. The topics covered in the book include molecular data analysis, multiple sequence alignment, primer design, phylogenomics, omics, molecular modeling, drug design, and synthetic biology. Overall, it seems like the book would be a useful tool for anyone looking to gain a solid foundation in the field of bioinformatics.
Breeding of Horticultural Crops: Principles and Practices:3rd Revised and Enlarged Edition
Authors: Kumar N.
Published: August 2023

"The 3rd fully revised and expanded edition has been specially written with the hope that it may provide a satisfactory guidance for students of agriculture and horticulture including applied botany and also for the horticultural enthusiasts. More emphasis has been given in this book to explain the principles and methods of breeding of important Horticulture Crops and also the achievements made in these crops in the development of new cultivars. The book has been designed with the main consideration to serve a dual purpose of being a text and reference. Keeping this thing in mind the entire book has been divided into three major parts. The first part deals with the principles and methods of breeding adopted in horticultural crops propagated both sexually and asexually. The second part deals with the achievements in breeding of perennial horticultural crops. The third part covers achievements made in breeding of annual horticultural crops."
Common Reproduction Problems in Bovines and Canines
Authors: Harendra K. , Nandi S.
Published: August 2023

"This manual is written in a very simple and lucid manner so that every person can read and understand the common reproductive problems in dairy as well as pet animals. The manual is written for field veterinarians, the persons engaged in dairy reproductive health control programme, officers and students. This handy manual will provide latest information related to diagnostics as well as therapeutics of most commonly gynaecological disorders like anestrus, repeat breeding, retention of placenta, prolapsed of cervix/uterus, abortion, endometritis, metritis, uterine torsion etc. in cows and buffaloes. Similarly, an attempt has been made to include most commonly found reproductive disorders and their management in bitches. This manual will be extremely helpful to all persons who are directly and indirectly engaged in handling of gynaecological problems in animals as we have put our knowledge and experiences gained during last several years at polyclinic, dairy farms as well as in the fields/farmer’s door. At last we do believe that any one can enrich their knowledge on the problems addressed in this manual and can face any challenge very easily and confidently."
A Handbook of Horticultural Sciences: Vol.02: Vegetable Science and Ornamental Horticulture
Authors: Vanangamudi K.
Published: August 2023

Designed as a guide book “A Handbook of Horticultural Sciences Vol. 2” for undergraduate and postgraduate scholars of horticulture to bring out the demand for basic and current extensive information as per the syllabus framed by ICAR on the conceptual and applied aspects of Horticulture. Depicted with diagrams, schematic representations, and pictures. The extent of the book is split into 2 units namely Production Technology of Vegetables and Production Technology of Flower Crops and Landscape Gardening. In addition, this book has a distinct feature that each unit has a separate section for facts and figures which will be a ready reckoner for all competitive exams. In Unit VI and VII, a compilation on the common name, scientific name, family, chromosome number, origin, inflorescence and fruit types and an abstract of production technology are given. And also details on gardens in India in Unit VII are furnished. This handbook is particularly helpful in preparation for all competitive exams like Central and State Public Service Commissions, SSC, Forestry, ICAR - AIEEA for JRF and SRF for PG admissions, ICAR - NET and ARS, IBPS-AFO, Post graduate admissions for IARI, SAU's, CAU's, BHU, Deemed Universities, Private Agricultural Colleges etc. This will help to develop students understanding on basic and applied knowledge of Horticulture in depth and more interesting manner.
Agricultural Heritage
Authors: Zaman A. , Hedayetullah Md.
Published: August 2023

The book entitled “Agricultural Heritage” is written as a textbook for the students in agriculture in the all agricultural universities, agricultural colleges at the undergraduate level as per syllabuses of 5th Dean Committee’s recommendation taking account of lesson-wise 18 lecture plans derived from the content of the prescribed syllabus. In the past decade, the agricultural productivity increased substantially due to intensive management and introduction of fertilizer and irrigation responsive high yielding varieties of cereal crops to the fore. But it is essential to know that was where the agriculture started from the ancient past and that it reached to modern agriculture now as of today over a thousand of years in the process of civilization, social changes, and evolution. Though a few books are available on the title those did not have an arrangement of class lectures in accordance with the prescribed syllabus to give a readymade and easy guidelines to the teachers for imparting lesson to the students. The course is being offered within the 1-3rd semester in undergraduate level within the curriculum. Hence, the attempt has been taken in arranging the prescribed syllabus systemically. This might be considered as the remedial measures removing the technical difficulties in bringing out a complete series of lesson plans to meet the demand.
Entomology: An Illustrated Textbook
Authors: Sehgal P.K.
Published: August 2023

The book has been written in simple and lucid language keeping in view all the grades of students. Divided into 19 chapters covering adequate detailed information about the subject area with illustrations to support the text, makes the book a must read for all the students.
A Handbook of Horticultural Sciences: Vol.01: Principles and Practices of Horticulture and Fruit Science
Authors: Vanangamudi K.
Published: August 2023

"The book “A Handbook of Horticultural Sciences Vol. 1” covers a wide ray of topics in Horticulture and constitutes a valuable reference guide for students, professors, researchers, builders and horticulturists. This consist of five units which includes Fundamentals of Horticulture, Growth and Development of Horticultural Crops, Propagation of Horticultural Crops, Management of Horticultural Crops and Production Technology of Fruit Crops. Each unit has numerous chapters encompasses according to the ICAR syllabus in detail. This anthology of Handbook is highly useful in preparation for Central and State Public Service Commission examinations, SSC, Forestry examinations, ICAR – AIEEA for JRF and SRF exams for PG admissions, ARS, ICAR-NET, IBPS-AFO exams, Post graduate entrance examinations for IARI, BHU, SAU's, CAU's, Deemed Universities, Private Agricultural Colleges etc., and all other competitive examinations. The special and significant highlights of this book is that the facts and figures are included at the end of each unit. In unit I, Institutes under ICAR, special names of Horticultural crops, causes for colour/bitterness of fruits and vegetables, major nutritional deficiency symptoms, and area, production, export and import of Horticultural crops during previous years; and in unit 5, common name, scientific name, family, chromosome number, origin, inflorescence and fruit types of fruit crops, flowering and fruiting period of fruit crops and an abstract of production technology of fruit crops are depicted in a table form which are most useful for aspiring graduates who are preparing for competitive exams."
Checking a conclusion we made in 1987: Tetrahedral intermediates formed by nitrogen and oxygen attack of aromatic hydroxylamines on acetyl cyanide
Authors: Rzepa Henry
Published: August 2023

Minds (and memories) can work in wonderful ways. In 1987[cite]10.1021/jo00389a050[/cite] we were looking at the properties of “stable” tetrahedral intermediates formed in carbonyl group reactions. The reaction involved adding phenylhydroxylamine to acetyl cyanide.
Molecule of the year 2021: Infinitene.
Authors: Rzepa Henry
Published: August 2023

The annual “molecule of the year” results for 2021 are now available … and the winner is

Infinitene

.[cite]10.33774/chemrxiv-2021-pcwcc[/cite],[cite]10.1021/jacs.1c10807[/cite] This is a benzocirculene in the form of a figure eight loop (the infinity symbol), a shape which is also called a

lemniscate

[cite]10.1021/jo801022b[/cite] after the mathematical (2D) function due to Bernoulli.
Question for the day – Einstein, special relativity and atomic weights.
Authors: Rzepa Henry
Published: August 2023

Sometimes a (scientific) thought just pops into one’s mind. Most are probably best not shared with anyone, but since its the summer silly season, I thought I might with this one. Famously, according to Einstein, m  = E/c^^2, the equivalence of energy to mass. Consider a typical exoenergic chemical reaction:  A → B, ΔG -100 kJ/mol.
A closer look at that fourth bond in C2.
Authors: Rzepa Henry
Published: August 2023

From the last few posts here, you might have noticed much discussion about how the element carbon might sustain a quadruple bond. The original post on this topic from some years ago showed the molecular orbitals of the species CN

+

, which included two bonding π-types and a low lying nodeless bonding σ-orbital, all with double occupancies and adding up to a triple bond.
One vs two bond rotation – An example using Acyl amides
Authors: Rzepa Henry
Published: August 2023

One of the important aspects of chemical reaction mechanisms is the order in which things happen. More specifically, the order in which bonds make or break when there are more than two involved in undertaking a reaction.
Unexpected Isomerization of Oxetane-Carboxylic Acids – a first look at the mechanism
Authors: Rzepa Henry
Published: August 2023

Derek Lowe’s blog has a recent post entitled A Downside to Oxetane Acids which picks up on a recent article[cite]10.1021/acs.orglett.2c01402[/cite] describing how these acids are unexpectedly unstable, isomerising to a lactone at a significant rate without the apparent need for any catalyst. This is important because these types of compound occur frequently in the medicinal chemistry literature.
An interesting aromatic molecule found in Titan’s atmosphere: Cyclopropenylidene
Authors: Rzepa Henry
Published: August 2023

Cyclopropenylidene must be the smallest molecule to be aromatic due to π-electrons, with just three carbon atoms and two hydrogen atoms. It has now been detected in the atmosphere of Titan, one of Saturn’s moons[cite]10.3847/1538-3881/abb679[/cite] and joins benzene, another aromatic molecule together with the protonated version of cyclopropenylidene, C

3

H

3

+

also found there.
Do We Still Need Journals?
Authors: Wagen Corin
Published: August 2023

This image inspired by the rightly famous original. One of the most distinctive parts of science, relative to other fields, is the practice of communicating findings through peer-reviewed journal publications. Why do scientists communicate in this way?
Two record breakers for the anomeric effect; one real, the other not.
Authors: Rzepa Henry
Published: August 2023

The classic anomeric effect operates across a carbon atom attached to oxygens. One (of the two) lone pairs on the oxygen can donate into the σ* orbital of the C-O of the other oxygen (

e.g.

the red arrows) tending to weaken that bond whilst strengthening the donor oxygen C-O bond.

Vice versa

means

e.g.

the blue arrows weakening the other C-O bond.
C2N2: a 10-electron four-atom molecule displaying both Hückel 4n+2 and Baird 4n selection rules for ring aromaticity.
Authors: Rzepa Henry
Published: August 2023

The previous examples of four atom systems displaying two layers of aromaticity illustrated how 4 (B

4

), 8 (C

4

) and 12 (N

4

) valence electrons were partitioned into 4n+2 manifolds (respectively 2+2, 6+2 and 6+6). The triplet state molecule B

2

C

2

with 6 electrons partitioned into 2π and 4σ electrons, with the latter following Baird’s aromaticity
Molecules of the year -2022. Data issues!
Authors: Rzepa Henry
Published: August 2023

The list of molecules of the year is out now at C&E News (but you have to have an account to view the list, unlike previous years).

♣

These three caught my eye:

Electron in a cube: Synthesis and characterization of perfluorocubane as an electron acceptor

,[cite]10.1126/science.abq0516[/cite]. I have already written about this system and will not discuss it further, except to note this one topped the poll!
Herapathite: an example of (double?) serendipity.
Authors: Rzepa Henry
Published: August 2023

On October 13, 2021, the historical group of the Royal Society of Chemistry organised a symposium celebrating ~150 years of the history of (molecular) chirality. We met for the first time in person for more than 18 months and were treated to a splendid and diverse program about the subject. The first speaker was Professor John Steeds from Bristol, talking about the early history of light and the discovery of its polarisation.
Unexpected Isomerization of Oxetane-Carboxylic Acids – a viable mechanism
Authors: Rzepa Henry
Published: August 2023

In the previous post, I looked at the intramolecular rearrangement of the oxetane carboxylic acid to a lactone, finding the barrier to the Sn2 reaction with retention was unfeasibly high. Here I explore alternatives. This first attempt uses a second molecule of a carboxylic acid (modelled as formic acid for simplicity) to see if it can catalyse the reaction.
Personal Impressions from WATOC 2020 – Dispersion and non Born-Oppenheimer models.
Authors: Rzepa Henry
Published: August 2023

WATOC 2020 was just held in 2022 in Vancouver Canada, over one week. With many lectures held in parallel, it is not possible for one person to cover anything like the topics presented, so this is a personal view of some of those talks that I attended. As happens with many such events, common themes gradually emerge and here I highlight just two that struck me as important for the future of computational chemistry.

Dispersion

.
Book Review: Chaos Monkeys
Authors: Wagen Corin
Published: August 2023

Recently, I wrote about how scientists could stand to learn a lot from the tech industry. In that spirit, today I want to share a book review of Chaos Monkeys: Obscene Fortune and Random Failure in Silicon Valley, Antonio García Martínez’s best-selling memoir about his time in tech and “a guide to the spirit of Silicon Valley” (NYT). Chaos Monkeys is one of the most literary memoirs I’ve read.
The first ever curly arrows. Revisited with some crystal structure mining.
Authors: Rzepa Henry
Published: August 2023

With the current global lockdown, and students along with everyone else staying at home, I have noticed some old posts of mine are getting more attention than normal.
Web page decay and Journals: How an interactive “ESI” from 2006 was rescued.
Authors: Rzepa Henry
Published: August 2023

In 2006[cite]10.1021/ic0519988[/cite] we published an article illustrating various types of pseudorotations in small molecules. It’s been cited 20 times since then, so reasonable interest! We described rotations known as Lever and Turnstile as well as the better known Berry mode. Because the differences between these rotations are quite subtle, we included an interactive electronic supporting information to illustrate them.
The Pinacol rearrangement.
Authors: Rzepa Henry
Published: August 2023

This is a venerable organic reaction, which curiously I have not previously covered here. First described in 1859, its nature was only properly elucidated in 1873. It is a member of a class of reaction I have previously named “solvolytically assisted pericyclic”, or “perisolvolytic”. Here I explore some of the subtle stereoelectronic effects observed for this apparently simple reaction. It applies to a class of molecule known as 1,2-diols.
The Two Cultures in Atomistic Simulation
Authors: Wagen Corin
Published: August 2023

TW: stereotypes about molecular dynamics. In his fantastic essay “The Two Cultures,” C. P. Snow observed that there was (in 1950s England) a growing divide between the academic cultures of science and the humanities: Literary intellectuals at one pole—at the other scientists, and as the most representative, the physical scientists.
Crystallization in Microgravity
Authors: Wagen Corin
Published: August 2023

Not Boring recently published a panegyric about Varda, a startup that’s trying to create “space factories making drugs in orbit.” When I first read this description, alarm bells went off in my head—why would anyone try to make drugs in space? Nevertheless, there’s more to this idea than I initially thought.
Edición universitaria post covid: la nueva reforma tecnológica
Authors: Fernández Norbisley
Published: August 2023

Hoy recibí un mensaje interesante sobre las tendencias más representativas de la vida del ser humano después del Covid-19. Como ejercicio de relajación (entre tanto texto pendiente que tengo) me aventuro a imaginar las consecuencias de esta pandemia para la edición en pequeños dispositivos editoriales universitarios.
3-Methyl-5-phenylpyrazole: a crystallographic enigma?
Authors: Rzepa Henry
Published: August 2023

Previously, I explored the unusual structure of a molecule with a hydrogen bonded interaction between a phenol and a pyridine. The crystal structure name was RAKQOJ and it had been reported as having almost symmetrical N…H…O hydrogen bonds. This feature had been determined using neutron diffraction crystallography, which is thought very reliable at determining proton positions.
pKa and Nonpolar Media
Authors: Wagen Corin
Published: August 2023

The concept of pKa is introduced so early in the organic chemistry curriculum that it’s easy to overlook what a remarkable idea it is. Briefly, for the non-chemists reading this: pKa is defined as the negative base-10 logarithm of the acidity constant of a given acid H–A: pKa := -log10([HA]/[A-][H+]) Unlike pH, which describes the acidity of a bulk solution, p
Deltamethrin – a polymorphed insecticide.
Authors: Rzepa Henry
Published: August 2023

Deltamethin is a pyrethroid insecticide for control of malaria which has been used for a little while. Perhaps inevitably, mosquitoes are developing resistance to it. So what could be done about countering this? Well, perhaps surprisingly, form a polymorph![cite]10.1073/pnas.2013390117[/cite] These crystal structure isomers are often highly undesirable;
A comparison of searches based on metadata records from three (update: five) research repositories.
Authors: Rzepa Henry
Published: August 2023

In the previous blog post, I looked at the metadata records registered with DataCite for some chemical computational modelling files as published in three different repositories. Here I take it one stage further, by looking at how searches of the DataCite metadata store for three particular values of the metadata associated with this dataset compare.
Tech As Control Group For Science
Authors: Wagen Corin
Published: August 2023

I frequently wonder what the error bars on my life choices are. What are the chances I ended up a chemist? A scientist of any type? Having two children in graduate school? If I had the ability, I would want to restart the World Simulator from the time I started high school, run a bunch of replicates, and see what happened to me in different simulations.
The small-molecule antiviral compound Molnupiravir: an exploration of its tautomers.
Authors: Rzepa Henry
Published: August 2023

For obvious reasons, anti-viral molecules are very much in the news at the moment. Thus Derek Lowe highlights Molnupiravir which is shown as a hydroxylamine, the representation originating from the Wikipedia page on the molecule. I like stereocentres more clearly identified using eg

R

/

S

notation and so I went to another source of information, SciFinder, which represents the molecule in a different way.
A Progress Studies History of Early MIT— Part 2: An Industrial Research Powerhouse
Authors: Gilliam Eric
Published: August 2023

Each piece in the MIT series can stand alone for the most part, but I’ve written them in such a way that they build off each other.
Quantum chemistry interoperability (library): another step towards FAIR data.
Authors: Rzepa Henry
Published: August 2023

To be FAIR, data has to be not only Findable and Accessible, but straightforwardly Interoperable. One of the best examples of interoperability in chemistry comes from the domain of quantum chemistry. This strives to describe a molecule by its electron density distribution, from which many interesting properties can then be computed. The process is split into two parts: Computation of the wavefunction.
More aromatic species with four atoms. B4 and N4.
Authors: Rzepa Henry
Published: August 2023

I discussed in the previous post the small molecule C

4

and how of the sixteen valence electrons, eight were left over after forming C-C σ-bonds which partitioned into six σ and two π. So now to consider B

4

. This has four electrons less, and now the partitioning is two σ and two π (CCSD(T)/Def2-TZVPPD calculation, FAIR DOI: 10.14469/hpc/10157). Again both these sets fit the Hückel 4n+2 rule (n=0). Since B

4

has
Transition States Are Polarizable
Authors: Wagen Corin
Published: August 2023

The Pauling model for enzymatic catalysis states that enzymes are “antibodies for the transition state”—in other words, they preferentially bind to the transition state of a given reaction, rather than the reactants or products. This binding interaction stabilizes the TS, thus lowering its energy and accelerating the reaction.
Redes académicas y visibilidad de la ciencia
Authors: Fernández Norbisley
Published: August 2023

MSc. Karla Paredes  Redes académicas. Algunas ideas para un concepto.  El ejercicio de las profesiones científicas, entre otras actividades humanas que necesitan ser planificadas, organizadas y controladas, ha estado en manos de los investigadores con proyectos e intereses comunes, lo que se pudiera denominar un trabajo en forma de red, en el que se distinguen la colaboración y la cooperación.
Another very large anomeric effect – with a twist.
Authors: Rzepa Henry
Published: August 2023

In the earlier post on the topic of anomeric effects, I identified a number of outliers associated with large differences in the lengths of two carbon-oxygen bonds sharing a common carbon atom. Here is another of these outliers (MUZZIS[cite]10.1107/S2056989016002899[/cite]) which shows equally unusual properties.
Examples of inverted or hemispherical carbon?
Authors: Rzepa Henry
Published: August 2023

In previously asking what the largest angle subtended at four-coordinate carbon might be, I noted that as the angle increases beyond 180°, the carbon becomes inverted, or hemispherical (all four ligands in one hemisphere). So what does a search for this situation reveal in the CSD?
A reality-based suggestion for a molecule with a metal M⩸N quadruple bond.
Authors: Rzepa Henry
Published: August 2023

I noted in an earlier post the hypothesized example of (CO)

3

Fe⩸C[cite]10.1039/d0cp03436c[/cite] as exhibiting a carbon to iron quadruple bond and which might have precedent in known five-coordinate metal complexes where one of the ligands is a “carbide” or C ligand. I had previously mooted that the Fe⩸C combination might be replaceable by an isoelectronic Mn⩸N pair which could contain a quadruple bond to the nitrogen.
Exploiting the power of persistent identifiers (PIDs) for locating all kinds of research object.
Authors: Rzepa Henry
Published: August 2023

The folks at DataCite have announced a new research object discovery service which aims to give users a “*comprehensive overview of connections between entities in the research landscape”*. The portal https://commons.datacite.org acts as the entry point for three basic types of persistent identifiers (PIDs); Research works, using the DOI (digital object identifier) as a PID.
What does a double σ-bond along a bond axis look like?
Authors: Rzepa Henry
Published: August 2023

Introductory chemistry will tell us that a triple bond between say two carbon atoms comprises just one bond of σ-axial symmetry and two of π-symmetry. Increasingly mentioned nowadays is the possibility of a quadruple bond between carbon and either itself or a transition metal, as discussed in the previous post. Such a bond comprises TWO bonds of σ-axial symmetry.