bluuebunny/crossref_metadata_2025_split huggingface dataset:
ChemInform Abstract: Synthesis of 2H‐Indazoles by the [3 + 2] Cycloaddition of Arynes and Sydnones.
Authors: Wu Chunrui , Fang Yuesi , Larock Richard C. , Shi Feng 
Published: September 2010

AbstractCompared with literature protocols, the described reaction offers very mild conditions, high yields, and excellent selectivities.
ChemInform Abstract: Four‐Component, One‐Pot Synthesis of Tetrasubstituted Imidazoles Using a Catalytic Amount of MCM‐41 or p‐TsOH.
Authors: Shoar Rahim Hekmat , Rahimzadeh Golnaz , Derikvand Fatemeh , Farzaneh Maryam 
Published: September 2010

AbstractMesoporous silica (MCM‐41) and TosOH are used as easy‐to‐handle solid acid catalysts under different optimized conditions.
ChemInform Abstract: Regioselective 1,3‐Dipolar Cycloaddition and 1,2‐Addition Between Benzaldoxime NH‐Nitrone and Perfluoro‐2‐methyl‐2‐pentene.
Authors: Lee Chan Woo , Park Joo Yuen , Kim Hyunuk , Chi Ki‐Whan 
Published: September 2010

AbstractThe stereochemistry of the 1,3‐dipolar cycloaddition and 1,2‐addition between benzaldoximes (I) and perfluoro‐2‐methyl‐2‐pentene (II) is studied.
ChemInform Abstract: Design, Synthesis, and in vitro Antitumor Evaluation of Novel Diaryl Ureas Derivatives.
Authors: Sun Min , Wu Xiaoqing , Chen Junqing , Cai Jin , Cao Meng , Ji Min 
Published: September 2010

AbstractTwo series of diaryl ureas are synthesized and their antitumor effect against human non‐small cell lung cancer cell line and breast cancer line is investigated.
ChemInform Abstract: Synthesis and Hypolipidemic Activity of Novel 2‐(4‐(2‐Substituted‐aminothiazole‐4‐yl)phenoxy) Acetic Acid Derivatives.
Authors: Mokale Santosh N. , Sanap Priyanka T. , Shinde Devanand B. 
Published: September 2010

AbstractAll synthesized compounds (I) are evaluated for their hypolipidemic activity by using high fat‐diet induced hyperlipidemia in Sprague‐Dawley rats.
ChemInform Abstract: Synthesis of Azolylethyl Benzhydryl Ethers, Analogues of Diphenhydramine.
Authors: Burdeinyi M. L. , Popkov S. V. , Kharchevnikova M. V. 
Published: September 2010

AbstractIt is shown that the alkylation of 2‐(azol‐1‐yl)ethanols (III) with diarylmethyl halides (IV) in the presence of triethylamine is the optimum from some alternative methods for the synthesis of the title compounds (V).
ChemInform Abstract: Efficient One‐Pot Synthesis of Ethyl [2‐(2H‐Chromene‐3yl)‐4‐oxo‐1,3‐thiazolidin‐3‐yl]acetates.
Authors: Reddy S. Satyararayana , Krupadanam G. L. David 
Published: September 2010

AbstractThe reaction mechanism comprises a preliminary azomethine formation followed by nucleophilic attack of the mercapto group on the imine carbon, base‐catalyzed cyclization and subsequent dehydration.
ChemInform Abstract: Synthesis of Novel Polycyclic Indole‐Annulated Thiopyranocoumarin Derivatives via Domino Knoevenagel‐Hetero‐Diels—Alder Reaction in Aqueous Media.
Authors: Moghaddam Firouz Matloubi , Kiamehr Mostafa , Taheri Salman , Mirjafary Zohreh 
Published: September 2010

AbstractA highly stereoselective method for the synthesis of novel heteropolycyclic compounds by a domino Knoevenagel—hetero‐Diels—Alder reaction is presented which can be performed in water.
ChemInform Abstract: Oxidation Aromatization of Hantzsch 1,4‐Dihydropyridines Catalyzed by Ferric Perchlorate in Ionic Liquids with Air.
Authors: Liu Dan , Gui Jianzhou , Wang Chan , Lu Feng , Yang Yulian , Sun Zhaolin 
Published: September 2010

AbstractThe catalytic system can be easily recovered and reused without loss of activity.
ChemInform Abstract: Synthesis of Polyhalogenated 4,4′‐Bipyridines via a Simple Dimerization Procedure.
Authors: Abboud Mohamed , Mamane Victor , Aubert Emmanuel , Lecomte Claude , Fort Yves 
Published: September 2010

AbstractTreatment of halogenated pyridines with LDA results in convenient formation of 4,4′‐bipyridines.
ChemInform Abstract: Efficient and Simple Route for the Synthesis of N‐(2‐Pyridyl)‐4‐ethoxy‐5‐oxo‐2,5‐dihydro‐1H‐pyrrole‐2,3‐dicarboxylates.
Authors: Anary‐Abbasinejad Mohammad , Mirhossaini Marzieh , Parhami Azadeh , Pourhassan Ehsanorreza 
Published: September 2010

AbstractA synthetic procedure for highly functionalized 3‐pyrrolin‐2‐ones is reported.
ChemInform Abstract: Tetrahydropyridine Derivatives with Inhibitory Activity on the Production of Proinflammatory Cytokines. Part 2.
Authors: Nakao Akira , Ohkawa Nobuyuki , Nagasaki Takayoshi , Kagari Takashi , Doi Hiromi , Shimozato Takaichi , Ushiyama Shigeru , Aoki Kazumasa 
Published: September 2010

AbstractThe synthesis and biological activity of N‐ and α‐position substituted tetrahydropyridine derivatives is presented.
ChemInform Abstract: Convenient and Efficient Preparation of Ethyl 6‐n‐Decyloxy‐7‐ethoxy‐4‐hydroxyquinoline‐3‐carboxylate.
Authors: Xu Maoyou , Zhang Jin , Wu Xue , Sun Juanjuan , Shi Zhiqiang 
Published: September 2010

AbstractThe target compound (IX) has the highest reactivity of decoquinate anticoccidial drugs.
ChemInform Abstract: Expeditious One‐Pot, Four‐Step Preparation of 2‐t‐Butoxycarbonyl‐6‐hydroxy‐1,2,3,4‐tetrahydroisoquinoline and an Improved Conversion to Its 6‐Cyano Derivative.
Authors: Gordon David W. , Bains Carol A. 
Published: September 2010

AbstractTitle compound (IV) is obtained in multigram quantities by a novel sequential one‐pot procedure comprising imination/Pictet—Spengler cyclization/demethylation/Boc‐protection.
ChemInform Abstract: Practical One‐Pot Syntheses of Regioisomeric Furan‐Fused Pyridinones (and Quinolinones) from Common Precursors.
Authors: Delaunay Thierry , Conreaux David , Bossharth Emmanuel , Desbordes Philippe , Monteiro Nuno , Balme Genevieve 
Published: September 2010

AbstractThe cyclization of substrates (I) follows remarkably divergent pathways when heated in acetic acid or triethylamine under microwave irradiation.
ChemInform Abstract: Diphenylammonium Triflate: A Novel and Efficient Catalyst for Synthesis of Spiro‐Heterocyclic Compounds.
Authors: Li Jianjun , Sun Jian , Su Weike 
Published: September 2010

AbstractAn efficient one‐pot procedure for the Biginelli reaction‐like pseudo‐four‐component reaction and a possible mechanism are reported.
ChemInform Abstract: Synthesis of 3,4‐Dihydropyrimidin‐2(1H)‐ones Using Ce(SO4)2—SiO2 as a Heterogeneous and Recyclable Catalyst.
Authors: Pei Wen , Wang Qin 
Published: September 2010

AbstractCompared with the classical Biginelli reaction, the presented new method has the advantages of better product yields, short reaction time, easy separation and tolerance towards various functional groups.
ChemInform Abstract: Titanium(IV) Isopropoxide Mediated Synthesis of Pyrimidin‐4‐ones.
Authors: Ramanjulu Joshi M. , DeMartino Michael P. , Lan Yunfeng , Marquis Robert 
Published: September 2010

AbstractThe method tolerates a wide array of functionality and allows for rapid and efficient entry into tri‐ and tetrasubstituted pyrimidin‐4‐ones in a single step.
ChemInform Abstract: Highly Efficient Solvent‐Free Synthesis of Quinazolin‐4(3H)‐ones and 2,3‐Dihydroquinazolin‐4(1H)‐ones Using Tetrabutylammonium Bromide as Novel Ionic Liquid Catalyst.
Authors: Davoodnia A. , Allameh S. , Fakhari A. R. , Tavakoli‐Hoseini N. 
Published: September 2010

AbstractA two‐step sequence involving cyclocondensation of 2‐aminobenzamide with aldehydes and subsequent oxidation by CuCl2 gives the required quinazolinones (IV).
ChemInform Abstract: Solvent‐Free Microwave Accelerated Synthesis of Heterocyclic Thiazolidin‐4‐ones as Antimicrobial and Antifungal Agents.
Authors: Sekhar Kondapalli Venkata Gowri C. , Rao Vajja Sambasiva , Reddy Aravalli Satish , Sunandini Ravada , Satuluri V. S. A. Kumar 
Published: September 2010

AbstractA series of 8 title compounds of type (III) are prepared and tested for their antibacterial and antifungal activities.
ChemInform Abstract: Copper(II) Acetate Promoted Intramolecular Carboamination of Alkenes: An Efficient Synthesis of Pentacyclic Sultams.
Authors: Majumdar K. C. , Taher Abu , Nandi Raj Kumar 
Published: September 2010

AbstractThe oxidative cyclization of substrates (I) and (III) affords hitherto unreported title compounds of pharmaceutical interest.
ChemInform Abstract: High‐Yielding Microwave‐Assisted Synthesis of 2‐(Arylmethyl)amino‐4‐arylamino‐6‐alkyl‐1,3,5‐triazines.
Authors: Chen Huixiong , Dao Pascal , Laporte Alice , Garbay Christiane 
Published: September 2010

AbstractA three‐step sequence is developed for the conversion of dicyandiamide and arylamines into the title compounds (VII).
ChemInform Abstract: Molecular Iodine Mediated Intramolecular Cyclization: An Efficient Method for the Synthesis of Benzoxepine Derivatives.
Authors: Majumdar K. C. , Sinha Biswajit , Ansary Inul , Chakravorty Santanu 
Published: September 2010

AbstractThe method offers a simple construction of target compounds (III) and (IV) as substructures of bioactive natural products.
ChemInform Abstract: A Formal [4 + 4] Complementary Ambiphile Pairing Reaction: A New Cyclization Pathway for ortho‐Quinone Methides.
Authors: Samarakoon Thiwanka B. , Hur Moon Y. , Kurtz Ryan D. , Hanson Paul R. 
Published: September 2010

AbstractThe feature of the title method is the complementary pairing of the two ambiphilic synthons, o‐fluorobenzenesulfonamide and ortho‐quinone methide, in a formal one‐pot [4 + 4] approach to afford the novel dibenzooxathiazocine‐2,2‐dioxide scaffold.
ChemInform Abstract: Nickel‐Catalyzed Asymmetric Addition of Alkyne C—H Bonds Across 1,3‐Dienes Using Taddol‐Based Chiral Phosphoramidite Ligands.
Authors: Shirakura Masamichi , Suginome Michinori 
Published: September 2010

AbstractThe use of the (Z)‐dienes and a slow addition of the alkyne substrate to a diene are crucial to obtain the products with high yields and selectivity and to prevent dimerization.
ChemInform Abstract: Preparation of Benzylphosphonates via a Palladium(0)‐Catalyzed Cross‐Coupling of H‐Phosphonate Diesters with Benzyl Halides. Synthetic and Mechanistic Studies.
Authors: Laven Gaston , Kalek Marcin , Jezowska Martina , Stawinski Jacek 
Published: September 2010

AbstractA new and efficient method for the synthesis of benzylphosphonate and benzylphosphonothioate diesters (including nucleosides), involves a palladium(0)‐catalyzed cross‐coupling between benzyl halides and H‐phosphonate or H‐phosphonothioate diesters using Pd2(dba)3(CHCl3) as a palladium source and Xantphos as a supporting ligand.
ChemInform Abstract: Reactions of 4‐(Diethylamino)selenet‐2‐(2H)‐imine with Nucleophiles — Synthesis of 2‐Methylen‐3‐oxobutane Selenoamides.
Authors: Atanassov Plamen K. , Linden Anthony , Heimgartner Heinz 
Published: September 2010

AbstractThe title selenetimine (I) suffers an electrocyclic ring opening at elevated temperatures generating a ketenimine intermediate that can be easily trapped by N‐, O‐, and S‐nucleophiles.
ChemInform Abstract: Selective Approach Toward Multifunctionalized Lactams by Lewis Acid Promoted PhSe Group Transfer Radical Cyclization.
Authors: Yu Jin‐Di , Ding Wei , Lian Gao‐Yan , Song Ke‐Sheng , Zhang Dan‐Wei , Gao Xiang , Yang Dan 
Published: September 2010

AbstractIrradiation of amido selenides in the presence of Yb(O‐Tf)3 allows an efficient, regiospecific, and stereoselective access to γ‐ and δ‐lactams.
ChemInform Abstract: A Short Synthesis of the Antileukemic Sesquiterpene (+)‐Caparratriene Employing Aqueous Wittig Chemistry.
Authors: Das Priyabrata , McNulty James 
Published: September 2010

AbstractThe three‐step synthesis of title compound (V) starts with the commercially available aldehyde precursor of alcohol (I) and involves a (4E) selective Wittig reaction of phosphonium bromide (III) with (R)‐citronellal as the key step.
ChemInform Abstract: NGF‐Potentiating Vibsane‐Type Diterpenoids from Viburnum sieboldii.
Authors: Kubo Miwa , Kishimoto Yoshiko , Harada Kenichi , Hioki Hideaki , Fukuyama Yoshiyasu 
Published: September 2010

AbstractIsolation and structure determination of six new vibsane‐type diterpenoids, neovibsanin O (I), neovibsanin M (IIa), neovibsanin L (IIb), (8Z)‐neovibsanin M (III), 15‐O‐methylvibsanin H (IV), and 5‐epi‐15‐methylvibsanin H (V) are reported.
ChemInform Abstract: Cytotoxic N‐(Fluorenyl‐9‐methoxycarbonyl) (Fmoc)‐Dipeptides: Structure—Activity Relationships and Synergistic Studies.
Authors: Yen Chiao‐Ting , Wu Chin‐Chung , Lee Jin‐Ching , Chen Shu‐Li , Morris‐Natschke Susan L. , Hsieh Pei‐Wen , Wu Yang‐Chang 
Published: September 2010

AbstractThirty Fmoc‐based dipeptides are synthesized and their activity against six human cancer cell lines is evaluated.
ChemInform Abstract: Synthesis of Reversed C‐Nucleosides
Authors: Hashmi Imran Ali , Ali Firdous Imran , Fiest Holger , Peseke Klaus 
Published: September 2010

Abstractvia reactions of push‐pull activated aminomethyleneulose (I) with o‐phenylenediamine, cyanamide or 3‐oxoglutarate, respectively
ChemInform Abstract: A Naked Eye Detection of Fluoride with Urea Receptors which Have Both an Azo Group and a Nitrophenyl Group as a Signaling Group.
Authors: Dang Nhat Tuan , Park Jin Joo , Jang Soonmin , Kang Jongmin 
Published: September 2010

AbstractCompounds (I) can serve as naked eye detector of fluoride anions.
ChemInform Abstract: Synthesis, Evaluation and Computational Studies on a Series of Acetophenone Based 1‐(Aryloxypropyl)‐4‐(chloroaryl) Piperazines as Potential Atypical Antipsychotics.
Authors: Bali Alka , Sharma Komal , Bhalla Abhishek , Bala Suman , Reddy Dinesh , Singh Anant , Kumar Anil 
Published: September 2010

AbstractA series of substituted piperazines (I) is synthesized and evaluated for atypical antipsychotic activity.
ChemInform Abstract: Synthesis and Study of Antiproliferative Activity of Novel Thienopyrimidines on Glioblastoma Cells.
Authors: Pedeboscq Stephane , Gravier Denis , Casadebaig Francoise , Hou Genevieve , Gissot Arnaud , De Giorgi Francesca , Ichas Francois , Cambar Jean , Pometan Jean‐Paul 
Published: September 2010

AbstractThe thienopyrimidines synthesized, including five newly synthesized compounds, possess scaffolds which are very similar to those of known tyrosine kinase inhibitors approved for cancer treatment.
Behavior of Elongated Liquid Jets in Viscous Liquid/Liquid Systems
Authors: Sellerberg M. , Walzel P. 
Published: September 2010

AbstractDer Zerfall von viskosen Flüssigkeitsfäden in Flüssig/Flüssig‐Systemen ist eine geeignete Methode zur Herstellung von Emulsionen auch bei vergleichsweise hohen Durchsätzen. Die Stabilität von Fäden in Dehnströmungen kann dabei genutzt werden, um zunächst möglichst dünne Ligamente am Zerfallsort und damit feine Tropfen bei großen durchströmten Querschnitten zu erhalten. Es werden die Stabilitätsgrenzen und die auftretenden Zerfallsmechanismen untersucht.
Experimental study of droplet vaporization in a fluidized bed
Authors: Leclère Karine , Briens Cédric L. , Bergougnou Maurice A. , Bayle JÉRôme , Gauthier Thierry , Guigon Pierre 
Published: September 2010

AbstractThe injection of liquid in a hot fluidized bed is used in many industrial processes. The larger droplets are likely to engulf particles and create agglomerates that should be avoided when a fast vaporization is expected. A new model is proposed to estimate the chances of agglomeration based on a critical bed temperature below which agglomerates form. This critical temperature for safe operating conditions is based on heat transfer between the particles and the liquid and takes the porosity of the solid into account. The model could be applied to pure and multi‐component mixtures and has been validated experimentally.
Sequential experimental design for estimation and analysis of thermal parameters in a fixed bed
Authors: de Oliveira Samuel Conceição , Dechechi Eduardo CÉSar , Filho Rubens Maciel , Freire José Teixeira , Bueno  
Published: September 2010

AbstractThe analysis of the effective radial thermal conductivity and the film heat transfer coefficient were carried out in a fixed bed. The temperature profiles were described by two‐dimensional pseudo‐homogeneous model. The thermal parameters were estimated using a sequential experimental design technique. The minimum volume criterion was used to design the next point for temperature measurement in the bed. The utilization of T = T0 (constant) as the boundary condition at the bed inlet resulted in an axial variation of thermal parameters, which was the factor responsible for the inadequacy of the model in fitting experimental data of different bed heights simultaneously. Using T = T(r) as the boundary condition makes the thermal parameters independent of the axial position and the model statiscally adequate to describe the axial and radial temperature profiles throughout the bed.
Oxidative dehydrogenation of propane to propene, 2: Simulation of a commercial inert membrane reactor immersed in a fluidized bed
Authors: Ramos Raquel , Pina M. Pilar , Menéndez Miguel , Santamaría Jesús , Patience Gregory S. 
Published: September 2010

AbstractA novel reactor concept is proposed for partial oxidation reactions that combines membrane and fluid bed reactor technology in a single vessel. Air fluidizes the shell side in which both membrane tubes — charged with catalyst — and cooling coils are immersed. Oxygen transport through the membrane wall is controlled by pressure drop. Model simulations, based on the kinetics for the oxidative dehydrogenation of propane to propene, show improved performance compared to conventional fixed bed technology. The controlled oxygen addition along the axis improves propene selectivity and broadens the operating range with respect to hydrocarbon and oxygen feed rates.
The process dynamics of filler retention in paper using a CPAM/bentonite retention aid system
Authors: Cho Byoung‐Uk , Garnier Gil , Paradis Jean , Perrier Michel 
Published: September 2010

AbstractIn an effort to develop robust control strategies for the wet‐end of papermaking, an experimental program was carried out to model the dynamic behaviour of the filler retention in paper using a Fourdrinier pilot paper machine and a cationic poly(acrylamide)/bentonite retention aid system. A dynamic simulation model of the pilot paper machine was developed from first‐principles. To describe the wet‐end chemistry effect, the first‐pass retention was included in the model as a new independent variable. The important factors affecting the dynamics of the wet‐end are first‐pass retention and the parameters related to the white water circulation.
N‐arylhydroxamic acids as mineral collectors for ore‐beneficiation
Authors: Natarajan Ramanathan , Nirdosh Inderjit 
Published: September 2010

AbstractSeveral arylhydroxamic acids were synthesized, characterized and tested as collectors in the flotation of a Cu‐Zn sulphide ore. Arylhydroxamic acids floated copper in preference to iron and zinc minerals. Substitution in the N‐phenyl ring increased the efficiency of the collector. However, increase in alkyl‐chain beyond C6 in the acyl group decreased the flotation efficiency of the collector. N‐butanoylphenylhydroxylamine was found to give the best result and floated about 93 wt% of Cu in about 32 wt% of the feed taken and the collector usage was only about 70 g per tonne of the ore. Pyrite flotation was minimum at pH 11.
Air stripping effect in a chemostat
Authors: Lin Yen‐Han , Hill Gordon A. 
Published: September 2010

AbstractThe effect of air stripping on a chemostat is Investigated. An operating diagram is constructed to illustrate the relationship between the volatile substrate and the dilution rate subjected to different amounts of air stripping. Air stripping provides another degree of freedom to operate a chemostat in addition to manipulating feed concentration and dilution rate. Thus, a high dose of feed substrate can be tolerated while still maintaining the process in a stable‐operating mode. A stable operation of a chemostat is guaranteed when a proper combination of feed substrate concentration, initial start‐up conditions and aeration rates is implemented.
Effect of Electronic Structures of Enantiomers of Ruthenium(II) Polypyridyl Complexes on DNA Binding Behaviors
Authors: Luo Haimei , Xiao Jie , Chen Jincan , Xu Hong , Lu Jun , Liu Zhigang , Chen Siping , Tong Mingliang , Zheng Kangcheng , Ji Liangnian 
Published: September 2010

AbstractA pair of Ru(II) complex enantiomers, Δ‐ and Λ‐[Ru(bpy)2(p‐mpip)]2+ {bpy=2,2′‐bipyridine, p‐mpip=2‐(4‐methylphenyl)imidazo[4,5‐f]‐1,10‐phenanthroline} have been synthesized and structurally characterized. Both experimental results from crystallography, NMR, electrochemistry and theoretical calculations applying the density functional theory (DFT) method based on their crystal structures show that small difference in geometric structure existed can cause a considerable difference in electronic structure between enantiomers. In addition, the binding of the two enantiomers to calf thymus DNA (CT DNA) has been investigated with UV spectroscopy titration and viscosity measurements. It is very rare that the Λ enantiomer binds to DNA more strongly than the Δ enantiomer, which can be reasonably explained by their different electronic structures for the first time, suggesting that the dominant factor governing the stereoselectivity of DNA binding of Ru(II) complex may be the different electronic structures of its enantiomers.
Structures, IR, NMR Spectra and Thermodynamics Properties of Halogenated Compounds X‐1‐ZB11H10 (ZO, S, Se; XF, Cl, Br): A DFT Study
Authors: Li Ping 
Published: September 2010

AbstractThe halogenated compounds of twelve‐vertex closo‐1‐ZB11H11(Z=O, S, Se; X=F, Cl, Br) have unusual stability. The structures of halogenated isomers obtained by DFT method indicate that the halogen atoms are more likely to attack the meta vertexes. The chemical thermodynamic properties show that the halogenations are spontaneous and exothermic. The result that both the optimized and experimental cages of closo‐thiaborane have not changed after chlorination indicates that the substitution of a chlorine atom for a hydrogen atom of closo‐thiaborane happens at outer of the cage. The calculated electronic structures show that the three‐dimensioned aromaticity of cage would like positive chlorine atoms to attack. The halogenations by elemental halogen in the presence of metal halides were proved to belong to the electrophilic substitutions and the mechanism was discussed in details. The suggested transition state interpreted the experiments. The thermal rearrangement which was supposed early according to experiments was verified by the thermodynamic properties of chlorination theoretically. The IR and 11B/1H NMR isotropic chemical shifts were calculated and compared with the experimental data to reconfirm the structures of chlorinated closo‐thiaborane. Furthermore, the predictions on the halogenated closo‐oxaborane and closo‐selenaborane are significant for the syntheses.
A Theoretical Study on the Vibrational Spectra and Thermodynamic Properties for the Derivatives of 2,5‐Dipicryl‐1,3,4‐oxadiazole with N3, ONO2, and NNO2 Groups
Authors: Wang Guixiang , Gong Xuedong , Liu Yan , Du Hongchen , Xu Xiaojuan , Xiao Heming 
Published: September 2010

AbstractThe derivatives of 2,5‐dipicryl‐1,3,4‐oxadiazole (DPO) were optimized to obtain their molecular geometries and electronic structures at the DFT‐B3LYP/6‐31G* level. Their IR spectra were obtained and assigned by vibrational analysis. Compared with the experimental results, all the calculated IR data were found to be reliable. Based on the frequencies scaled by 0.96 and the principle of statistic thermodynamics, the thermodynamic properties were evaluated, which are respectively linearly related with the number of azido, nitrate and nitramine groups as well as the temperature, obviously showing good group additivity.