bluuebunny/crossref_metadata_2025 huggingface dataset:
QOL in caregivers of Japanese patients with Prader–Willi syndrome with reference to age and genotype
Authors: Ihara Hiroshi , Ogata Hiroyuki , Sayama Masayuki , Kato Aya , Gito Masao , Murakami Nobuyuki , Kido Yasuhiro , Nagai Toshiro
Published: June 2014

This study aimed to measure quality of life (QOL) of the primary family caregivers for patients with Prader–Willi syndrome (PWS). Comparisons were made between caregivers' QOL in regard to their dependents' genotype and age group. The participants with PWS consisted of 22 children (aged from 6 to 12 years) and 23 adolescents (aged from 13 to 19 years), including 6 children and 7 adolescents with maternal uniparental disomy (mUPD) and 16 children and 16 adolescents with deletion (DEL). The QOL of the primary family caregiver for each patient was assessed using the Japanese version of the WHOQOL‐BREF. To examine the effect that age (children vs. adolescents) and genotype (DEL vs. mUPD) have on the QOL of caregivers, a two‐way ANOVA was conducted, followed by the Bonferroni procedure to test the simple main effects. The two age groups and the two genotypes of PWS were used as independent variables and the total QOL of caregivers as a dependent variable. The two‐way ANOVA (F(1, 41) = 6.98, P < 0.05), followed by the Bonferroni procedure, showed the following: the total QOL of caregivers of DEL adolescents showed little difference from that with DEL children, but the QOL of caregivers for mUPD adolescents was shown to be lower than that with mUPD children along with that of caregivers with DEL adolescents. There is hence a growing tendency for the deterioration in the QOL of caregivers to manifest itself later in the patients' adolescence, found mainly with mUPD patients. © 2014 The Authors. American Journal of Medical Genetics Published by Wiley Periodicals, Inc.
Enantioselective Syntheses of α‐Silyl Amines via a Copper‐N‐Heterocyclic Carbene Catalyzed Nucleophilic Silicon Transfer to Imines
Authors: Zhao Chunliang , Jiang Chenran , Wang Jing , Wu Cai , Zhang Qing‐Wei , He Wei
Published: June 2014

We developed an efficient and enantioselective method for the synthesis of chiral α‐silyl amines. In the presence of a copper(I)‐chiral monodentate N‐heterocyclic carbene complex (5 mol %), smooth nucleophilic silicon transfer from Me2PhSiBpin (pin=pinacolato) to tosyl‐protected aldimines affords the corresponding α‐silyl amines in 77–93 % yields over 15 examples and satisfactory ee of 79–99 %. The asymmetric silylation of ketimines was also explored.
para‐Nitroblebbistatin, the Non‐Cytotoxic and Photostable Myosin II Inhibitor
Authors: Képiró Miklós , Várkuti Boglárka H. , Végner László , Vörös Gergely , Hegyi György , Varga Máté , Málnási‐Csizmadia András
Published: June 2014

Blebbistatin, the best characterized myosin II‐inhibitor, is commonly used to study the biological roles of various myosin II isoforms. Despite its popularity, the use of blebbistatin is greatly hindered by its blue‐light sensitivity, resulting in phototoxicity and photoconversion of the molecule. Additionally, blebbistatin has serious cytotoxic side effects even in the absence of irradiation, which may easily lead to the misinterpretation of experimental results since the cytotoxicity‐derived phenotype could be attributed to the inhibition of the myosin II function. Here we report the synthesis as well as the in vitro and in vivo characterization of a photostable, C15 nitro derivative of blebbistatin with unaffected myosin II inhibitory properties. Importantly, para‐nitroblebbistatin is neither phototoxic nor cytotoxic, as shown by cellular and animal tests; therefore it can serve as an unrestricted and complete replacement of blebbistatin both in vitro and in vivo.
Geostatistical modelling of spatial distribution of sperm whales in the Pelagos Sanctuary based on sparse count data and heterogeneous observations
Authors: Fiori Cristina , Giancardo Luca , Aïssi Mehdi , Alessi Jessica , Vassallo Paolo
Published: June 2014

The Mediterranean sperm whale sub‐population is classified as endangered by the IUCN. The conservation management of this species demands further knowledge of its habitat use.

In this study, a generalized additive model was used to evaluate the spatial distribution of sperm whales in the Pelagos Sanctuary.

The results suggested a preference for areas characterized by a particular sea floor topography. The estimated encounter probabilities were highest above bathymetric features such as the Imperia and Genoa canyons and the seamounts of the Ligurian Sea, highlighting differences in the habitat preference of sperm whales.

Copyright © 2014 John Wiley & Sons, Ltd.
Assessing sperm whale (Physeter macrocephalus) movements within the western Mediterranean Sea through photo‐identification
Authors: Carpinelli Eva , Gauffier Pauline , Verborgh Philippe , Airoldi Sabina , David Léa , Di‐Méglio Nathalie , Cañadas Ana , Frantzis Alexandros , Rendell Luke , Lewis Tim , Mussi Barbara , Pace Daniela Silvia , De Stephanis Renaud
Published: June 2014

The Mediterranean sperm whale sub‐population is considered ‘Endangered’ by both ACCOBAMS and the IUCN. Conservation policies require protected species populations to be monitored, but the distribution and movements of sperm whales across the Mediterranean Sea are still poorly understood.

To provide insight into sperm whale movements, the photo‐identification catalogue from the Strait of Gibraltar was compared with seven other collections: (a) the North Atlantic and Mediterranean Sperm Whale Catalogue (NAMSC), and with photo‐identification catalogues from (b) the Alboran Sea, Spain, (c) the Balearic Islands, Spain, (d) the Corso‐Provençal Basin, France, (e) the Western Ligurian Sea, Italy, (f) the Tyrrhenian Sea, Italy, and (g) the Hellenic Trench, Greece.

Of 47 sperm whales identified in the Strait of Gibraltar between 1999 and 2011 a total of 15 animals (32%) were photographically recaptured in other sectors of the western Mediterranean Sea in different years. None of the Strait of Gibraltar sperm whales were resighted in Atlantic waters or in the eastern Mediterranean basin.

These results indicate long‐range movements of the species throughout the whole western Mediterranean Sea, with a maximum straight‐line distance of about 1600 km. The absence of any photographic recaptures between the Mediterranean Sea and the North Atlantic Ocean supports the genetic evidence of an isolated sub‐population within the Mediterranean Sea.

Long‐term photo‐identification efforts and data sharing between institutions should be further encouraged to provide basic information necessary for the implementation of effective sperm whale conservation measures in the whole basin.

Copyright © 2014 John Wiley & Sons, Ltd.
Sociality of sperm whale off Ischia Island (Tyrrhenian Sea, Italy)
Authors: Pace Daniela S. , Miragliuolo Angelo , Mariani Monica , Vivaldi Carlotta , Mussi Barbara
Published: June 2014

The sperm whale (Physeter macrocephalus) is one of the eight species of cetaceans routinely encountered in the Mediterranean Sea; however, information on the social organization of sperm whales living in the basin remains scarce.

The social behaviour of sperm whales within female units, and groups of males are reported, made over an 11‐year period (2002–2012) in waters around the islands of Ischia and Ventotene (Tyrrhenian Sea, Italy), an area characterized by the presence of a submarine canyon system and a coastal marine protected area (‘Regno di Nettuno’ MPA).

Different types of aggregations were identified, consisting of social units and two arrangements of males (bachelor groups and clusters). Close clustering at the surface was recorded both for social units and bachelor groups, with evidence for long‐term relationships between females (as expected from other studies) and, surprisingly, also among some immature males.

Such long‐term associations between individuals in bachelor groups may allow immature males to benefit in several ways, including optimizing feeding efficiency.

Copyright © 2014 John Wiley & Sons, Ltd.
Arbitrage‐free call option surface construction using regression splines
Authors: Orosi Greg
Published: June 2014

In this work, we suggest a novel quadratic programming‐based algorithm to generate an arbitrage‐free call option surface. The empirical performance of the proposed method is evaluated using S&P 500 Index call options. Our results indicate that the proposed method provides a more precise fit to observed option prices than other alternative methodologies. Copyright © 2014 John Wiley & Sons, Ltd.
Teachers’ desire for career‐long learning: becoming ‘accomplished’—and masterly…
Authors: Watson Cate , Drew Valerie
Published: June 2014

The ‘accomplished teacher’ has emerged in educational policy as a term designed to capture the dispositions and skills of highly practised professionals. As such accomplishment is enacted within a current policy discourse of life‐long, or career‐long, professional learning which is concerned with continual self‐development. This paper focuses on conceptualisations of ‘accomplishment’ by a group of early‐career teachers undertaking a masters certificate in professional enquiry. These conceptualisations of accomplishment, and their relation to the course, emerge through the teachers’ talk‐in‐interaction and it is through the ‘small stories’ the teachers tell of the everyday that their identities as accomplished teachers, and their desire for career‐long professional learning, are constructed and performed. The questions addressed here are therefore: how is ‘accomplishment’ construed and performed by early‐career teachers; to what extent can ‘accomplishment’ be fostered through intellectual engagement at masters‐level; and how is the policy imaginary of ‘accomplishment’ realised in and through the teachers’ narratives?
A characterization of missingness at random in a generalized shared‐parameter joint modeling framework for longitudinal and time‐to‐event data, and sensitivity analysis
Authors: Njagi Edmund Njeru , Molenberghs Geert , Kenward Michael G. , Verbeke Geert , Rizopoulos Dimitris
Published: June 2014

We consider a conceptual correspondence between the missing data setting, and joint modeling of longitudinal and time‐to‐event outcomes. Based on this, we formulate an extended shared random effects joint model. Based on this, we provide a characterization of missing at random, which is in line with that in the missing data setting. The ideas are illustrated using data from a study on liver cirrhosis, contrasting the new framework with conventional joint models.
Early inflammatory response in epithelial ovarian tumor cyst fluids
Authors: Kristjánsdóttir Björg , Partheen Karolina , Fung Eric T. , Yip Christine , Levan Kristina , Sundfeldt Karin
Published: June 2014

Mortality rates for epithelial ovarian cancer (EOC) are high, mainly due to late‐stage diagnosis. The identification of biomarkers for this cancer could contribute to earlier diagnosis and increased survival rates. Given that chronic inflammation plays a central role in cancer initiation and progression, we selected and tested 15 cancer‐related cytokines and growth factors in 38 ovarian cyst fluid samples. We used ovarian cyst fluid since it is found in proximity to the pathology and mined it for inflammatory biomarkers suitable for early detection of EOC. Immunoprecipitation and high‐throughput sample fractionation were obtained by using tandem antibody libraries bead and mass spectrometry. Two proteins, monocyte chemoattractant protein‐1 (MCP‐1/CCL2) and interleucin‐8 (IL‐8/CXCL8), were significantly (P < 0.0001) higher in the malignant (n = 16) versus benign (n = 22) tumor cysts. Validation of MCP‐1, IL‐8, and growth‐regulated protein‐α (GROα/CXCL1) was performed with ELISA in benign, borderline, and malignant cyst fluids (n = 256) and corresponding serum (n = 256). CA125 was measured in serum from all patients and used in the algorithms performed. MCP‐1, IL‐8, and GROα are proinflammatory cytokines and promoters of tumor growth. From 5‐ to 100‐fold higher concentrations of MCP‐1, IL‐8 and GROα were detected in the cyst fluids compared to the serum. Significant (P < 0.001) cytokine response was already established in borderline cyst fluids and stage I EOC. In serum a significant (P < 0.01) increase of IL‐8 and GROα was found, but not until stage I and stage III EOC, respectively. These findings confirm that early events in tumorigenesis can be analyzed and detected in the tumor environment and we conclude that ovarian cyst fluid is a promising source in the search for new biomarkers for early ovarian tumors.
Elucidating the Structure–Property Relationships of Donor–π‐Acceptor Dyes for Dye‐Sensitized Solar Cells (DSSCs) through Rapid Library Synthesis by a One‐Pot Procedure
Authors: Fuse Shinichiro , Sugiyama Sakae , Maitani Masato M. , Wada Yuji , Ogomi Yuhei , Hayase Shuzi , Katoh Ryuzi , Kaiho Tatsuo , Takahashi Takashi
Published: June 2014

The creation of organic dyes with excellent high power conversion efficiency (PCE) is important for the further improvement of dye‐sensitized solar cells. We wish to describe the rapid synthesis of a 112‐membered donor‐π‐acceptor dye library by a one‐pot procedure, evaluation of PCEs, and elucidation of structure–property relationships. No obvious correlations between ε, and the η were observed, whereas the HOMO and LUMO levels of the dyes were critical for η. The dyes with a more positive EHOMO, and with an ELUMO<−0.80 V, exerted higher PCEs. The proper driving forces were crucial for a high Jsc, and it was the most important parameter for a high η. The above criteria of EHOMO and ELUMO should be useful for creating high PCE dyes; nevertheless, that was not sufficient for identifying the best combination of donor, π, and acceptor blocks. Combinatorial synthesis and evaluation was important for identifying the best dye.
Silicon Meets Cyclotron: Muon Spin Resonance of Organosilicon Radicals
Authors: West Robert , Samedov Kerim , Percival Paul W.
Published: June 2014

Muons, generated at a high‐powered cyclotron, can capture electrons to form muonium atoms. Muon spin resonance spectra can be recorded for organosilyl radicals obtained by addition of muonium atoms to silylenes and silenes. We present a brief summary of progress in this new area since the first such experiments were reported in 2008.
Scalable, Transition‐Metal‐Free Direct Oxime O‐Arylation: Rapid Access to O‐Arylhydroxylamines and Substituted Benzo[b]furans
Authors: Gao Hongyin , Xu Qing‐Long , Keene Craig , Kürti László
Published: June 2014

O‐Aryloximes, generated from readily available and inexpensive oximes through transition‐metal‐free O‐arylation, can either be hydrolyzed to O‐arylhydroxylamines or conveniently converted to structurally diverse benzo[b]furans through an environmentally benign, one‐pot [3,3]‐sigmatropic rearrangement/cyclization sequence.
ChemInform Abstract: Valence State Driven Site Preference in the Quaternary Compound Ca5MgAgGe5: An Electron‐Deficient Phase with Optimized Bonding.
Authors: Ponou Simeon , Lidin Sven , Zhang Yuemei , Miller Gordon J.
Published: June 2014

Ca5Mg0.95Ag1.05Ge5 is synthesized by solid state reaction of the elements in the atomic ratio Ca:Mg:Ag:Ge = 3:1:1:2 (Nb/Ta tube, Ar atmosphere, 870 °C, 5 d).
ChemInform Abstract: Strontium Metallides Along the Section SrIn4— SrHg4.
Authors: Wendorff Marco , Roehr Caroline
Published: June 2014

The phase widths of SrIn4 and related Sr3In11 upon successive substitution of In by Hg are studied by a combination of synthetic (melting of the elements, 1275 K, 20 K/h cooling rate), single‐crystal XRD, and bond‐theoretical methods.
ChemInform Abstract: On the Oxidation of the Three‐Dimensional Aromatics [B12X12]2‐(X: F, Cl, Br, I).
Authors: Jenne Carsten , et al. et al.
Published: June 2014

The chemical oxidation of the closo‐dodecaborate dianions [B12X12]2‐ (X: F, Cl, Br, I) with the strong oxidizer AsF5 in liquid SO2 and the electrochemical oxidation of the dianions are investigated by cyclic voltammetry, mass spectrometry, UV/VIS, EPR, and NMR spectroscopy, single crystal XRD, and DFT calculations.
ChemInform Abstract: Ba2HgS5 — A Molecular Trisulfide Salt with Dumbbell‐Like (HgS2)2‐ Ions.
Authors: Islam Saiful M. , Im Jino , Freeman Arthur J. , Kanatzidis Mercouri G.
Published: June 2014

The title compound is synthesized by slow cooling of a molten stoichiometric mixture of BaS, HgS, and elemental sulfur (silica tube, 575 °C, 12 h, 93% yield).
ChemInform Abstract: High‐Concentration Na Doping of SrRuO3 and CaRuO3.
Authors: Seki Hayato , Yamada Ryuta , Saito Takashi , Kennedy Brendan J. , Shimakawa Yuichi
Published: June 2014

Highly Na‐doped perovskite‐type ruthenates Sr1‐xNaxRuO3 (x = 0, 0.12, 0.25, 0.50, 0.75) and Ca1‐yNayRuO3 (y = 0, 0.10, 0.20, 0.50) are prepared by solid state reaction of stoichiometric amounts of SrCO3 or CaCO3 and Ru metal (1273 K, 12 h in air), followed by high temperature/high pressure treatment of the obtained powders in the presence of Na2O2 (Au capsules, 6—9 GPa, 1173 K, 30 min).
ChemInform Abstract: Copper(II)‐Catalyzed Enantioselective Hydrosilylation of Halo‐Substituted Alkyl Aryl and Heteroaryl Ketones: Asymmetric Synthesis of (R)‐Fluoxetine and (S)‐Duloxetine.
Authors: Zhou Ji‐Ning , Fang Qiang , Hu Yi‐Hu , Yang Li‐Yao , Wu Fei‐Fei , Xie Lin‐Jie , Wu Jing , Li Shijun
Published: June 2014

A series of chiral alcohols, e.g. compounds (II) and (IV), is prepared by enantioselective hydrosilylation of corresponding ketone precursors using cupric acetate and a P‐Phos ligand as catalytic system.
ChemInform Abstract: Chiral Squaramide‐Catalyzed One‐Pot Enantioselective Sulfa‐Michael Addition/Thioesterification of Thiols with α,β‐Unsaturated N‐Acylated Succinimides.
Authors: Zhao Bo‐Liang , Du Da‐Ming
Published: June 2014

The title reaction proceeds in high yields to afford potential bioactive β‐sulfated thioester derivatives (III) (30 examples) with high enantioselectivities.
ChemInform Abstract: Solvent‐Free Broensted Acid‐Catalyzed Michael Addition of Nitrogen‐ and Carbon‐Containing Nucleophiles by Ultrasound Activation.
Authors: Du Xiu‐Jiang , Wang Zhi‐Peng , Hou Yan‐Ling , Zhang Cheng , Li Zheng‐Ming , Zhao Wei‐Guang
Published: June 2014

Conjugate addition of a variety of different nucleophiles to cyclic enones is achieved in the presence of TosOH as the catalyst under ultrasound irradiation.
ChemInform Abstract: The Aromatic Ene Reaction.
Authors: Niu Dawen , Hoye Thomas R.
Published: June 2014

Heating of triynes of type (I) and (VII) provides arynes via hexadehydro‐Diels—Alder cycloaddition.
ChemInform Abstract: Synthesis of Pyrazolylthiazole and Pyrazolyl‐1,2,4‐triazepine Derivatives
Authors: Hassan Alaa A. , Bebair Tarek M. , El‐Gamal Mohammed I.
Published: June 2014

via reaction of carbothioamides (I) with acetylenedicarboxylate (II) (yields not given)
ChemInform Abstract: Electronic and Steric Effects on the Intramolecular Schmidt Reaction of Alkyl Azides with Secondary Benzyl Alcohols.
Authors: Sun Xiaowei , Gao Chengzhe , Zhang Fan , Song Zhuang , Kong Lingyi , Wen Xiaoan , Sun Hongbin
Published: June 2014

The intramolecular Schmidt reaction of azido secondary alcohols is investigated.
ChemInform Abstract: Acceptorless Dehydrogenation of C—C Single Bonds Adjacent to Functional Groups by Metal—Ligand Cooperation.
Authors: Kusumoto Shuhei , Akiyama Midori , Nozaki Kyoko
Published: June 2014

Several catalysts are synthesized and investigated for the dehydrogenation of different substrates [e.g. (I)] (no yields are given).
ChemInform Abstract: Synthesis, Crystal Structure, and Insecticidal Activity of (Z)‐Nitenpyram Derivatives with Optical Activity.
Authors: Wu Ying , Sun Chuan‐Wen , Zhang Wang‐Geng , Wang Jing , Chen Yan‐Xia
Published: June 2014

Introducing a bulky group into nitenpyram leads to a series consisting of fourteen novel title derivatives.
ChemInform Abstract: Asymmetric Mannich Reaction Between (S)‐N‐(tert‐Butanesulfinyl)‐3,3,3‐trifluoroacetaldimine and Malonic Acid Derivatives. Stereodivergent Synthesis of (R)‐ and (S)‐3‐Amino‐4,4,4‐trifluorobutanoic Acids.
Authors: Shibata Norio , Nishimine Takayuki , Shibata Naoyuki , Tokunaga Etsuko , Kawada Kosuke , Kagawa Takumi , Acena Jose Luis , Sorochinsky Alexander E. , Soloshonok Vadim A.
Published: June 2014

The influence of the base on the diastereoselectivity of the mannich reaction and the stability of the formed diastereomers is investigated.
ChemInform Abstract: A Procedure for Appel Halogenations and Dehydrations Using a Polystyrene Supported Phosphine Oxide
Authors: Tang Xiaoping , An Jie , Denton Ross M.
Published: June 2014

Polystyrene supported halophosphonium salts are found to be useful reagents for the halogenation of alcohols, epoxides, and aldehydes.
ChemInform Abstract: From Precursor to Catalyst: The Involvement of [Ru(η5‐Cp*)Cl2]2 in Highly Branch Selective Allylic Etherification of Cinnamyl Chlorides.
Authors: Siddappa Ravi Kumara Guralamatta , Chang Chih‐Wei , Chein Rong‐Jie
Published: June 2014

This type of etherification shows a high selectivity in favour of the branched phenyl ethers.
ChemInform Abstract: Oxidation of Sulfides with Hydrogen Peroxide Catalyzed by Synthetic Flavin Adducts with Dendritic Bis(acylamino)pyridines.
Authors: Imada Yasushi , Kitagawa Takahiro , Iwata Shotaro , Komiya Naruyoshi , Naota Takeshi
Published: June 2014

The title organocatalytic system is highly efficient for the oxidation of sulfides under mild conditions.
ChemInform Abstract: Transforming Suzuki—Miyaura Cross‐Couplings of MIDA Boronates into a Green Technology: No Organic Solvents.
Authors: Isley Nicholas A. , Gallou Fabrice , Lipshutz Bruce H.
Published: June 2014

The procedure is green and mild and allows the efficient coupling of aromatic and heteroaromatic bromides or chlorides with aromatic and heteroaromatic MIDA‐boronates.
ChemInform Abstract: Facile Approach to the Electrochemical Synthesis of Palladium‐Reduced Graphene Oxide and Its Application for Suzuki Coupling Reaction.
Authors: Shendage Suresh S. , Singh Abhilash S. , Nagarkar Jayashree M.
Published: June 2014

A composite of electrochemically codeposited palladium nanoparticles and reduced graphene oxide is successfully applied as heterogeneous catalyst for the Suzuki reaction.
ChemInform Abstract: Nonsimple Relationships Between the P*‐Chiral Diamidophosphite and the Arylphosphine Moieties in Pd‐Catalyzed Asymmetric Reactions: Combinatorial Approach and P,P*‐Bidentate Phosphine‐Diamidophosphites.
Authors: Gavrilov Konstantin N. , Shiryaev Alexei A. , Zheglov Sergey V. , Gavrilov Vladislav K. , Groshkin Nikolay N. , Maksimova Marina G. , Volov Alexandr N. , Zamilatskov Ilya A.
Published: June 2014

P‐Mono‐ and P,P‐bidentate ligands are examined as catalysts for a range of asymmetric allylic substitutions as well as the desymmetrization process involved in the cyclization of meso bis‐urethan (VIII).
ChemInform Abstract: Cationic Cyclizations and Rearrangements Promoted by a Heterogeneous Gold Catalyst.
Authors: Vaidya Tulaza , Cheng Ryan , Carlsen Peter N. , Frontier Alison J. , Eisenberg Richard
Published: June 2014

The catalyst is effective for different types of cationic reactions, including Nazarov cyclizations, lactonizations, and [1,2] shifts.
ChemInform Abstract: Chemoenzymatic Epoxidation of Alkenes Based on Peracid Formation by a Rhizomucor miehei Lipase‐Catalyzed Perhydrolysis Reaction.
Authors: Mendez‐Sanchez Daniel , Rios‐Lombardia Nicolas , Gotor Vicente , Gotor‐Fernandez Vicente
Published: June 2014

A chemoenzymatic and selective method for the epoxidation of a series of linear and cyclic alkenes is described.
ChemInform Abstract: A Concise Formation of N‐Substituted 3,4‐Diarylpyrroles ‐ Synthesis and Cytotoxic Activity.
Authors: Egorov Maxim , Delpech Bernard , Aubert Genevieve , Cresteil Thierry , Garcia‐Alvarez Maria Concepcion , Collin Pascal , Marazano Christian
Published: June 2014

A short synthesis of N,3,4‐trisubstituted pyrroles such as (V), (IX), and (XI) by condensation of an appropriate α‐keto halide with a primary amine and an arylacetaldehyde is reported.
ChemInform Abstract: Stereocontrolled Synthesis of All‐syn 3,4‐Disubstituted L‐Prolines: Studies of the Reductive Rearrangement of Unactivated Tertiary Allylic Alcohols.
Authors: Hanessian Stephen , Dorich Stephane , Kassem Salma , Menz Helge , Chattopadhyay Amit Kumar
Published: June 2014

Benzyl ether group is not suitable substrate for the present synthesis because of deprotection or decomposition of the substrate.
ChemInform Abstract: Conjugated C3 Symmetric Aryl Tripyrroles and Aryl Bipyrroles: Synthesis, Optical and Electronic Properties.
Authors: Mbyas Saroukou M. S. , Skalski Thomas , Skene W. G. , Lubell William D.
Published: June 2014

The title compounds show significantly higher fluorescence than their thiophene analogues.
ChemInform Abstract: Intramolecular Pd‐Catalyzed C—H Functionalization: Construction of Fused Tetracyclic Bis‐Indole Alkaloid Analogues.
Authors: Chu Xue‐Qiang , Zi You , Lu Xin‐Mou , Wang Shun‐Yi , Ji Shun‐Jun
Published: June 2014

An intramolecular indole‐C2‐arylation is developed to synthesize 3,3′‐bis(1H‐indolyl)methanes from symmetrical or unsymmetrical substrates (I) and (III).
ChemInform Abstract: A New Entry to Sonochemical/Efficient Agitation Switching: Alkene Formation Through Epoxide Deoxygenation.
Authors: Buckley Benjamin R. , Patel Anish P. , Wijayantha K. G. Upul
Published: June 2014

An electrochemical synthesis of cyclic carbonates from epoxides is reported.
ChemInform Abstract: Synthesis, Antibacterial and Antifungal Activities of Some New Azo Anils Containing Pyrazole Moiety.
Authors: Sharma S. , Kaur Jasvir , Kaur Sandeep , Sharma Poonam
Published: June 2014

A series of title compounds of type (III), (VI), and (VII) are prepared and tested for their antibacterial and antifungal activities.
ChemInform Abstract: Organocatalytic Asymmetric aza‐Michael Addition of Pyrazole to Chalcone.
Authors: Li Pengfei , Fang Fang , Chen Ji , Wang Jun
Published: June 2014

The first organocatalytic enantioselective aza‐Michael addition of pyrazoles to chalcones in the presence of organocatalyst (QUI) is reported.
ChemInform Abstract: Synthesis of Substituted 4‐(1H‐Indol‐6‐yl)‐1H‐indazoles as Potential PDK1 Inhibitors.
Authors: Brzozowski Martin , O'Brien Nathan J. , Wilson David J.D. , Abbott Belinda M.
Published: June 2014

The synthesis of the title compounds (V) is based on the late‐stage Suzuki cross‐coupling of N‐unprotected indazoles with indoles.
ChemInform Abstract: Synthesis of Novel 7‐Alkynylindazole Derivatives: Molecular and Crystal Structure of 7‐(Pent‐1‐ynyl)‐1H‐indazole.
Authors: Soodamani Venugopal , Sekar Ranjith , Nayakanti Devanna , Josyula Ramanatham
Published: June 2014

The structure of the product (IVc) is confirmed by X‐ray analysis.
ChemInform Abstract: New Conditions for the Effective Synthesis of Tri‐ and Tetrasubstituted Imidazoles Catalyzed by Recyclable Indium(III) Triflate and Magnesium Sulfate Heptahydrate.
Authors: Karami Bahador , Ferdosian Roghayeh , Eskandari Khalil
Published: June 2014

Substituted imidazole derivatives such as (IV) and (V) are obtained in one‐pot multicomponent reactions under solvent‐free conditions using In(O‐Tf)3 or MgSO4 as highly efficient and recyclable catalysts.
ChemInform Abstract: Asymmetric Synthesis of Drug‐Like Spiro[chroman‐3,3′‐indolin]‐2′‐ones Through Aminal‐Catalysis.
Authors: Ramachary Dhevalapally B. , Shiva Prasad M. , Vijaya Laxmi S. , Madhavachary R.
Published: June 2014

The synthesis of the title compounds bearing three contiguous stereocenters with high diastereo‐and enantioselectivity is achieved using the Michael reaction of hydroxyenals (II) with various alkylideneindolin‐2‐ones (I) and (V) in the presence of a prolinol‐derived catalyst system.
ChemInform Abstract: Crotonic, Cynnamic, and Propiolic Acids Motifs in the Synthesis of Thiopyrano[2,3‐d][1,3]thiazoles via hetero‐Diels—Alder Reaction and Related Tandem Processes.
Authors: Zelisko Nataliya , Atamanyuk Dmytro , Vasylenko Olexandr , Bryhas Andriy , Matiychuk Vasyl , Gzella Andrzej , Lesyk Roman
Published: June 2014

The preparation of a series of thiopyrano[2,3‐d][1,3]thiazole‐6‐carboxylic acids is achieved by hetero‐Diels—Alder reaction of 5‐arylideneisorhodanines with double and triple bond dienophiles.
ChemInform Abstract: New Hydroxamic Acid Derivatives of Fluoroquinolones: Synthesis and Evaluation of Antibacterial and Anticancer Properties.
Authors: Rajulu Gavara Govinda , Bhojya Naik Halehatty Seephya , Viswanadhan Abhilash , Thiruvengadam Jayaraman , Rajesh Kondodiyil , Ganesh Sambasivam , Jagadheshan Hiriyan , Kesavan Poonimangadu Koppolu
Published: June 2014

A series of new hydroxamic acid derivatives (VI) (6 examples) are designed, synthesized, and evaluated for their in vitro antibacterial and antiproliferative activities.
ChemInform Abstract: Ketones as Electrophiles in Two Component Baylis—Hillman Reaction: A Facile One‐Pot Synthesis of Substituted Indolizines.
Authors: Basavaiah Deevi , Veeraraghavaiah Gorre , Badsara Satpal Singh
Published: June 2014

2‐Alkanoyl(aroyl)‐pyridines (I) are used for Tms‐O‐Tf‐mediated coupling with alkyl vinyl ketones (II) and (V) providing a facile protocol for the synthesis of substituted indolizines (III)/(IV) and (VI), respectively.
ChemInform Abstract: Cross‐Coupling/Annulations of Quinazolones with Alkynes for Access to Fused Polycyclic Heteroarenes under Mild Conditions.
Authors: Lu Hui , Yang Qin , Zhou Yirong , Guo Yanqin , Deng Zhihong , Ding Qiuping , Peng Yiyuan
Published: June 2014

The transformation proceeds well with a wide range of substrates and provides moderate to high yields.
ChemInform Abstract: Synthesis of Some New Tetrazolo[1,5‐a]quinazolino[2,3‐c]imidazo[4,5‐b]quinoxaline Derivatives as Antimicrobial Agents.
Authors: Srinivas B. , Prasanna B. , Ravinder M.
Published: June 2014

A series of novel quinazolin‐[2,3‐c]‐imidazo‐[4,5‐b] quinoxaline derivatives of type (III) and tetrazolo‐[1,5‐a]quinazolin‐[2,3‐c]‐imidazo‐[4,5‐b]‐quinoxaline derivatives of type (V) are prepared whereas, some of the compounds show antibacterial and/or antifungal activities.
ChemInform Abstract: Pd(II)‐Catalyzed Regioselective Direct Arylation of Uracil via Oxidative Heck Reaction Using Arylboronic Acids.
Authors: Mondal Biplab , Hazra Somjit , Roy B.
Published: June 2014

A simple, atom‐economical, and high yielding protocol allows the synthesis of 6‐aryl uracils under base free conditions.
ChemInform Abstract: Organocatalytic Enantioselective Hydrophosphonylation of Aldehydes.
Authors: Alegre‐Requena Juan V. , Marques‐Lopez Eugenia , Sanz Miguel Pablo J. , Herrera Raquel P.
Published: June 2014

Aryl and alkyl aldehydes react with phosphites in the presence of squaramides to α‐hydroxy phosphonates in good yields and high enantioselectivities.
ChemInform Abstract: Stereoselective Synthesis of 1‐C‐Alkyl Iminogalactitol Derivatives, Potential Chaperones for Galactosidase‐Linked LSDs: A Real Challenge.
Authors: Biela‐Banas Anna , Gallienne Estelle , Front Sophie , Martin Olivier R.
Published: June 2014

Two approaches for the synthesis of C1‐alkyl iminogalactitol derivatives are presented.
ChemInform Abstract: Triphenylphosphine: A Catalyst for the Synthesis of C‐Aryl Furanosides from Furanosyl Halides.
Authors: Nicolas Lionel , Angibaud Patrick , Stansfield Ian , Meerpoel Lieven , Reymond Sebastien , Cossy Janine
Published: June 2014

The reaction of furanosyl halides with aryl Grignard reagents yields C‐aryl furanosides with good α‐selectivity.
ChemInform Abstract: Callyspongisines A—D: Bromopyrrole Alkaloids from an Australian Marine Sponge, Callyspongia sp.
Authors: Plisson Fabien , Prasad Pritesh , Xiao Xue , Piggott Andrew M. , Huang Xiao‐cong , Khalil Zeinab , Capon Robert J.
Published: June 2014

isolation, structure and bioactivity
ChemInform Abstract: A Route to the 9,10‐Secosteroid Astrogorgiadiol Featuring a Key sp2—sp3 Suzuki Type Cross‐Coupling.
Authors: Medard Guillaume
Published: June 2014

Starting from (+)‐vitamin D3 (I) to construct the CD ring building block (II) a practical semi‐synthesis of the title compound (VI) is developed.
ChemInform Abstract: Synthesis and Absolute Configuration of Hylodiglyceride Isolated from Hylodendron gabunensis.
Authors: Wu Wen‐Ju , Chen Hui‐Jun , Wu Yikang , Liu Bo
Published: June 2014

Additionally an analog with a longer alkyl chain is synthesized.
ChemInform Abstract: Towards the Diastereoselective Synthesis of Derivative of 11′‐epi‐Brevipolide H.
Authors: Kumaraswamy Gullapalli , Jayaprakash Neerasa , Rambabu Dasa , Ganguly Aniban , Banerjee Rajkumar
Published: June 2014

A concise enantioselective route to compound (I), a derivative of the natural product brevipolide H, is reported.
ChemInform Abstract: New Cytotoxic Alkylated Anthraquinone Analogues from a Soil Actinomycete Streptomyces sp. WS‐13394.
Authors: Wu Zhao‐Yuan , Fang Wei , Shi Li‐Qiao , Wan Zhong‐Yi , Min Yong , Wang Kai‐Mei
Published: June 2014

The title compounds (I) exhibit activities against HepG2, A875, BGC‐823, and MCF‐7.
ChemInform Abstract: Performance of Steel Slag in Carbonation—Calcination Looping for CO2 Capture from Industrial Flue Gas.
Authors: Tian Si‐cong , Jiang Jian‐guo , Li Kai‐min , Yan Feng , Chen Xue‐jing
Published: June 2014

Steelmaking slag is used in carbonation‐calcination looping as a potential CO2 adsorbent.
ChemInform Abstract: Efficient Synthesis of the Cyclopentanone Fragrances (Z)‐3‐(2‐Oxopropyl)‐2‐(pent‐2‐en‐1‐yl)cyclopentanone (I) and Magnolione® (II).
Authors: Pan Guojun , Williams Robert M.
Published: June 2014

The asymmetric synthesis of an intermediate which enables the asymmetric syntheses of (I) and (II) is also presented.
ChemInform Abstract: Tungsten Nanoparticles from Liquid‐Ammonia‐Based Synthesis.
Authors: Schoettle Christian , Bockstaller Pascal , Gerthsen Dagmar , Feldmann Claus
Published: June 2014

W nanoparticle suspensions in n‐heptane are obtained by reduction of a heptane solution of WCl6 with Na dissolved in liquid NH3 (‐50 °C) followed by evaporation of NH3 and stabilization of nanoparticles by oleylamine as surface capping agent.
ChemInform Abstract: Hydrogen Production via Solid Electrolytic Routes
Authors: Badwal Sukhvinder P. S. , Giddey Sarbjit , Munnings Christopher
Published: June 2014

Review: 61 refs.
ChemInform Abstract: Mesoscale Nanostructures as a Bridge Between Homogeneous and Heterogeneous Catalysis
Authors: Gross Elad , Somorjai Gabor A.
Published: June 2014

Review: 57 refs.
ChemInform Abstract: Progress in Molecular Uranium‐Nitride Chemistry
Authors: King David M. , Liddle Stephen T.
Published: June 2014

Review: 121 refs.
ChemInform Abstract: Exploiting Lanthanide Luminescence in Supramolecular Assemblies
Authors: Lehr Joshua , Beer Paul D. , Faulkner Stephen , Davis Jason J.
Published: June 2014

Review: 66 refs.
ChemInform Abstract: Actinide Coordination and Organometallic Complexes with Multidentate Polyamido Ligands
Authors: Hayes Cassandra E. , Leznoff Daniel B.
Published: June 2014

Review: 171 refs.
ChemInform Abstract: Transition Metal‐Promoted Biomimetic Steps in Total Synthesis
Authors: Li Xu‐Wen , Nay Bastien
Published: June 2014

Review: 238 refs.
ChemInform Abstract: Smiles Rearrangement in Synthetic Chemistry
Authors: Xia Shuai , Wang Li‐Ying , Zuo Hua , Li Zhu‐Bo
Published: June 2014

Review: 55 refs.
ChemInform Abstract: Boron‐Substituted 1,3‐Dienes and Heterodienes as Key Elements in Multicomponent Processes
Authors: Eberlin Ludovic , Tripoteau Fabien , Carreaux Francois , Whiting Andrew , Carboni Bertrand
Published: June 2014

Review: 75 refs.
ChemInform Abstract: Advances in Catalyst Systems for the Asymmetric Hydrogenation and Transfer Hydrogenation of Ketones
Authors: Stefane Bogdan , Pozgan Franc
Published: June 2014

Review: 280 refs.
ChemInform Abstract: Constructing the Heterocyclic Core of Viridin and Wortmannin
Authors: Jacobi Peter A. , Konekamp Thorsten , Mascall Kristen C. , O'Connor Roger T. , Onyango Evans O. , Sessions Edward H.
Published: June 2014

Review: 34 refs.
ChemInform Abstract: Organic Chemistry Catalysis Marches on
Authors: Morken James P.
Published: June 2014

Review: 12 refs.
ChemInform Abstract: Recent Advances in C‐Heteroatom Bond Forming by Asymmetric Michael Addition
Authors: Heravi Majid M. , Hajiabbasi Parvin
Published: June 2014

Review: 89 refs.
ChemInform Abstract: Homogeneous Catalysis with Organometallic Complexes of Group 2
Authors: Crimmin Mark R. , Hill Michael S.
Published: June 2014

Review: 158 refs.
ChemInform Abstract: Development of Asymmetric Hydrogenation Catalysts via High Throughput Experimentation
Authors: de Vries J. G. , Lefort L.
Published: June 2014

Review: 49 refs.
ChemInform Abstract: Strategies Toward the Biomimetic Syntheses of Oligomeric Sesquiterpenoids
Authors: Li Chao , Lei Xiaoguang
Published: June 2014

Review: [33 refs.
ChemInform Abstract: Polypeptide Films via N‐Carboxyanhydride Ring‐Opening Polymerization (NCA‐ROP): Past, Present and Future
Authors: Wibowo Steven Harris , Sulistio Adrian , Wong Edgar H. H. , Blencowe Anton , Qiao Greg G.
Published: June 2014

Review: 101 refs.
ChemInform Abstract: The Development of Catalytic Nucleophilic Substitution Reactions: Challenges, Progress and Future Directions
Authors: An Jie , Denton Ross M. , Lambert Tristan H. , Nacsa Eric D.
Published: June 2014

Review: [55 refs.
ChemInform Abstract: Recent Developments in the Synthesis of Zoanthamine Alkaloids
Authors: Yoshimura Fumihiko , Tanino Keiji , Miyashita Masaaki
Published: June 2014

Review: 47 refs.
ChemInform Abstract: Double Trouble — The Art of Synthesis of Chiral Dimeric Natural Products
Authors: Wezeman Tim , Masters Kye‐Simeon , Braese Stefan
Published: June 2014

Review: 26 refs.
ChemInform Abstract: Synthetic Strategies Applicable in the Synthesis of Privileged Scaffold: 1,4‐Benzodiazepine
Authors: Kaur Navjeet , Kishore Dharma
Published: June 2014

Review: 110 refs.
ChemInform Abstract: Stimuli‐Responsive Synthetic Metallopeptides
Authors: Tashiro Shohei , Shionoya Mitsuhiko
Published: June 2014

Review: [57 refs.
ChemInform Abstract: Control over Flexibility of Entangled Porous Coordination Frameworks by Molecular and Mesoscopic Chemistries
Authors: Furukawa Shuhei , Sakata Yoko , Kitagawa Susumu
Published: June 2014

Review: [28 refs.
ChemInform Abstract: Quantum Chemical Studies on Dioxygen Activation and Methane Hydroxylation by Diiron and Dicopper Species as well as Related Metal—Oxo Species
Authors: Yoshizawa Kazunari
Published: June 2014

Review: 278 refs.
Characteristics of lipase in dormant seeds catalysed hydrolysis of olive oil in SDS‐olive oil reversed microemulsions
Authors: EL‐Hefnawy Mohamed E. , Sakran Mohamed
Published: June 2014

The activity of lipase‐catalysed hydrolysis of olive oil in SDS‐1‐butanol‐olive oil‐water microemulsions was investigated. The kinetics of lipases in reverse microemulsions and water were also compared. The influences of the characteristic parameters of these systems, such as pH, temperature (T), molar ratio (ωo) of water to SDS, the concentrations of enzyme and substrate, on the activity of an enzyme were examined. According to the optimum conditions the production and activity were measured at pH = 4, T = 40 °C, ωo = 12. The activation energy of the reaction was calculated from the Arrhenius plot. It was found that the hydrolysis reaction obeyed Michaelis–Menten kinetics and the apparent Michaelis Km,a and the apparent maximal reaction rate Vmax were determined. The effect of microemulsion's surfactant (SDS) on enzymatic activity was also discussed.
Detailed validation of an automotive catalysis model using spatially resolved measurements within the catalyst substrate
Authors: Stewart Jonathan , Douglas Roy , Goguet Alexandre , Stere Cristina
Published: June 2014

Many kinetic models have appeared in literature in past decades using two main approaches: the traditional global kinetics approach, or the more complex micro‐kinetics approach. Whether global or micro‐kinetics, kinetic models have been based on experimental data obtained at the end of the monolith. The experimental procedure using end pipe analysis may give an accurate overview of the reaction mechanisms that occur; however, the lack of information from within the catalyst can ultimately lead to inaccuracies in the kinetic model and parameters used.

Using SpaciMS, a spatially resolved experimental technique developed at the Queen's University Belfast, information from within the catalyst can be obtained. This minimally invasive technique provides detailed information of the gas concentration and temperature profile from inside the catalytic monolith. This paper presents a kinetic model and simulations validated against experimental data obtained from three positions inside the catalyst monolith at 2, 14, and 26 mm in, using data from the SpaciMS. Also, simulations of end pipe analysis, using a commercial reactor, for the CO oxidation are presented and analyzed. The simulations presented are for varying concentrations of both CO and O2 (0.5 % and 1 % CO, 0.5 % and 2 % O2) for both the global and micro‐kinetic approach.
Effects of Buoyancy and Season on Turion Dispersal of Submerged Macrophyte Potamogeton crispus L
Authors: Xie Dong , Zhou Hengjie , Ji Haiting , Chen Yushun , An Shuqing
Published: June 2014

Propagules dispersal and colonization ability are major issues of macrophyte regeneration. For submerged macrophyte Potamogeton crispus L., turion dispersal along water flow can favor the long‐distance expansion of its population; therefore, it is crucial to investigate factors that affect turion dispersal. For this purpose, we studied effects of buoyancy and season on dispersal P. crispus turions by collecting field samples from Taihu Lake, over a three‐months period (turion‐formatting season, from May to July). Germination experiments (30 days in each sampling month) revealed that the floating turions germinated earlier and faster than the sinking ones across the three sampling months. After germination, the floating turions showed higher seedling height; whereas the sinking turions accumulated more sprouts biomass. The soluble sugar, total nitrogen (TN), and total phosphorus (TP) concentrations were found higher in the floating turions. The starch concentrations remained high without buoyancy or season effects. These results indicate that both internal (e.g., buoyancy, soluble sugar, TN, and TP concentrations) and external environmental factors (e.g., light condition and temperature) may contribute to germinability and plant growth of P. crispus turions. This study offers new insights into the dispersal of asexual propagules of submerged macrophytes.
Response of Water Quality and Macroinvertebrate to Landscape at Multiple Lateral Spatial Scales in the Sha River Basin, China
Authors: Wen Teng , Sheng Sheng , Xu Chi , Xu Delin , Wan Yun , An Shuqing
Published: June 2014

The aim of our study was to investigate the most effective predictors and scales to explain water quality and macroinvertebrate in the Sha River Basin, China. Predictive variables included land use/cover and physical characteristics at a fine gradient of spatial scales (60, 120, 240, 480, and 960 m and whole catchment). Multivariate regression results indicated agriculture and urban land were both primary predictors for water quality at the catchment scale in the Sha River Basin. Partial Mantel tests further showed most of correlation between agriculture and water quality could be attributed to urban land and spatial covariate. Macroinvertebrate exhibited no direct association with most land cover percentage at all scales, but significant relationship with in‐stream physical variables. Increasing forest cover could help to improve water quality and macroinvertebrate biodiversity. Among all scales, the catchment scale was the most effective scale to detect water eutrophication in the Sha River Basin, with urban land as the primary cause, while in‐stream habitat scale was the most effective scale for macroinvertebrate restoration. Overall, empirical models combined with independence tests could be used to clarify the influence of landscape change on strongly disturbed stream ecosystem, and may serve for guiding effective management and restoration.
The effect of care setting in the delivery of high‐value colon cancer care
Authors: Veenstra Christine M. , Epstein Andrew J. , Liao Kaijun , Morris Arden M. , Pollack Craig E. , Armstrong Katrina A.
Published: June 2014

BACKGROUND

The effect of care setting on value of colon cancer care is unknown.

METHODS

A Surveillance, Epidemiology, and End Results (SEER)‐Medicare cohort study of 6544 patients aged ≥66 years with stage IV colon cancer (based on the American Joint Committee on Cancer staging system) who were diagnosed between 1996 and 2005 was performed. All patients were followed through December 31, 2007. Using outpatient and carrier claims, patients were assigned to a treating hospital based on the hospital affiliation of the primary oncologist. Hospitals were classified academic or nonacademic using the SEER‐Medicare National Cancer Institute Hospital File.

RESULTS

Of the 6544 patients, 1605 (25%) received care from providers affiliated with academic medical centers. The unadjusted median cancer‐specific survival was 16.0 months at academic medical centers versus 13.9 months at nonacademic medical centers (P<.001). After adjustment, treatment at academic hospitals remained significantly associated with a reduced risk of death from cancer (hazard ratio, 0.87; 95% confidence interval [95% CI], 0.82‐0.93 [P<.001]). Adjusted mean 12‐month Medicare spending was $8571 higher at academic medical centers (95% CI, $2340‐$14,802; P = .007). The adjusted median cost was $1559 higher at academic medical centers; this difference was not found to be statistically significant (95% CI, ‐$5239 to $2122; P = .41). A small percentage of patients who received very expensive care skewed the difference in mean cost; the only statistically significant difference in adjusted costs in quantile regressions was at the 99.9th percentile of costs (P<.001).

CONCLUSIONS

Among Medicare beneficiaries with stage IV colon cancer, treatment by a provider affiliated with an academic medical center was associated with a 2 month improvement in overall survival. Except for patients in the 99.9th percentile of the cost distribution, costs at academic medical centers were not found to be significantly different from those at nonacademic medical centers. Cancer 2014;120:3237–3244. © 2014 American Cancer Society.
From Molecules to Materials: Computational Design of N‐Containing Porous Aromatic Frameworks for CO2 Capture
Authors: Li Wenliang , Shi Haijie , Zhang Jingping
Published: June 2014

Porous aromatic frameworks (PAFs) are novel materials with diamond topology. With the aim of enhancing their CO2 capture and storage capacity and investigating the effect of nitrogen and/or ‐COOH decorations on CO2 adsorption in PAFs, a series of N‐containing PAFs were designed based on ab initio results. The interaction energies (Eint) between CO2 and each six‐membered ring were calculated at the B2PLYP‐D2/def2‐TZVPP level, then the six‐membered rings with high CO2‐binding affinity were selected and used in the PAFs. To explore the performance of the designed PAFs, the CO2 uptake, selectivity of CO2 over CH4, H2, and N2, and the Eint value of CO2 in PAFs were investigated by using grand canonical Monte Carlo (GCMC) simulations and ab initio calculations. This work shows that pyridine with one nitrogen atom can provide a strong physisorption site for CO2, whereas more nitrogen atoms in heterocycles will reduce the interaction, especially at relatively low pressure. PAFs with COOH groups show high CO2 capacity. Our work provides an efficient way to understand the adsorption mechanism and a supplemental approach to experimental work.