结构化学杂志 SCI期刊 CSCD期刊

Nanoclusters Au19Pd and Au19Pt Catalyzing CO Oxidation: a Density Functional Study

作者：张静; 俞炜铃; 周胜华; 李奕; 章永凡; 陈文凯 刊期：2018年第12期

The gold atoms on the Au20 cluster had been substituted by the palladium and platinum atoms to obtain the doped clusters with more stable geometries as a function of the bind energy and interaction energy in the previous study.Therefore,we investigated the catalytic activities of the Au19Pd and Au19Pt clusters for CO...

Quantum Chemistry Study on Benzimidazoledithi Derivatives' Selective Pre-enrichment of Cadmium Cation

作者：李绍元; 耿超; 杨子恒; 杨玺; 陈秀敏; 陈秀华; 马文会 刊期：2018年第12期

This work reports the mechanism of benzimidazoledithi (BDT) derivatives’ selective pre-enrichment of Cd^2+ under the stimulation of glutathione (GSH).The geometric and electronic properties of five BDT-M^2+ complexes (M=Cd,Cu,Hg,Pb,Co) have been investigated using density functional theory (DFT) at the B3LYP/6-311G ...

Theoretical Study on the Reaction Mechanism of o-Aminophenol, Acetic Acidand Phosphorus Oxytrichloride One-pot to Form 2-Methyl Benzoxazole

作者：张福兰 刊期：2018年第12期

The reaction mechanism of o-aminophenol,acetic acid and phosphorus oxytrichlo- ride in one-pot to form 2-methyl benzoxazole was studied by density functional theory.The geometries of the reactants,transition states,intermediates and products were optimized at the GGA/PW91/DNP level.Vibration analysis was carried out ...

Theoretical Investigations on the Structural and Electronic Properties of WO3 Polymorphs

作者：金华; 周和根; 章永凡 刊期：2018年第12期

Studies on a Series of Coumarin Derivatives for Anticancer Activity against Breast Carcinoma Cell Line MCF-7 and Their Molecular Design

作者：杨奇; 张淑平; 江燕 刊期：2018年第12期

Breast cancer is one of the most common malignant tumors in women,and is also the focus of researchers.In this article,3D-QSAR (three-dimensional quantitative structure-activity relationship) was performed on 24 molecules which are a series of coumarin derivatives for their anticancer activity.Our team divided these ...

Synthesis, Structure and Biological Activities of a Novel Anionic Organotin (IV) Complex {[(p-ClC6H4CH2)Sn(H2O)(Cl)2OCOCH(O)CH(O) CO2Sn(H2O)(Cl)2(p-ClC6H4CH2)]?2(HNEt3)}

作者：HE; Tang-Feng; ZHANG; Fu-Xing; YAO; Shu-Fen; ZHU; Xiao-Ming; SHENG; Liang-Bing; KUANG; Dai-Zhi; FENG; Yong-Lan; YU; Jiang-Xi; JIANG; Wu-Jiu 刊期：2018年第12期

A novel anionic organotin(IV) complex {[(p-ClC6H4CH2)Sn(H2O)(Cl)2OCO-CH(O)CH(O)CO2Sn(H2O)(Cl)2(p-ClC6H4CH2)]?2(HNEt3)}(1) was synthesized by the reaction of di(p-chlorobenzy)tin dichloride with the D-tartaric acid in 2:1 molar in the presence of an organic base triethylamine.The structure was characterized by element...

Surface Modification of Titanium Oxide by Indium for Efficient PhotocatalyticHydrogen Generation

作者：XUE; Chui-Bing; LI; Guo-Jing; GONG; Cai; GUO; Wang; HUANG; Ji-Quan 刊期：2018年第12期

We fabricated indium ion-modified TiO2 nanoparticles.The results revealed that indium presents on TiO2 surface in the form of fixed ion,by coordinating with hydroxyl groups or terminal oxygen atoms at the surface of TiO2,which resulted in smaller grain size,larger surface area,and mesoporous structure relative to pur...

A Selective Luminescent Acetone Sensing Coordination Polymer Constructed from Zinc(II) Ions and Imidazolyl-bearing Ligands

作者：DONG; Sheng-Ju; HU; Jin-Song; CHENG; Ting-Ting; HE; Zhi-Wei 刊期：2018年第12期

Solvothermal reaction of imidazolyl-based synthon with deprotonated adipic acid produced a new coordination complex {[Zn(BIDPE)(hdc)]?2H2O}n (1).The structure was characterized by single-crystal X-ray crystallography.It crystallizes in monoclinic,space group C2/m,at 293 K:a=12.005(2),b=17.956(3),c=12.039(2)A,β=113.08...

A New Luminescent Cd(II) Coordination Polymer Constructed with 2-(Carboxymethoxy)benzoic Acid

作者：WANG; Xiu-Yan; LI; Guan-Ting; SUN; Di-Ya; ZHANG; Ying; LIU; Dong-Xue; XU; Zhan-Lin 刊期：2018年第12期

In this work,we synthesized a new Cd(II) coordination polymer,[Cd(L)(cmb)H2O]?H2O (1),by using mixed 2-(carboxymethoxy)benzoic acid (H2cmb) and typical chelating N-donor ligands 2-(2-fluoro-6-fluorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline ligand (L).1 crystalli- zes in monoclinic,space group P21/c with a=17.6150...

Syntheses, Crystal Structures and DNA-binding Properties of Zn(II), Ni(II) and Co(II) Compounds Containing Thiazole Derivatives

作者：QI; Shuang; LI; Yu-Han; YANG; Yu; HE; Yu-Ting; CAI; Jian; LIN; Shi-Wei; YUE; Shu-Mei 刊期：2018年第12期

Zn(II),Ni(II) and Co(II) compounds (1~3) based on 2-(2-pyridyl)benzothiazole (bpt) and terephthalic acid (PTA) were synthesized.The crystal structures of [Zn(bpt)(PTA)2] (1),[Ni(bpt)(PTA)2] (2),and [Co(bpt)(PTA)2] (3) have been determined by single-crystal X-ray diffraction analysis,which shows that all the three com...

Blue-emissions Modulated by Packing Forces in Alkaline-earth Metal OrganicFrameworks Based on Thiophene-2,5-dicarboxylic: Structures and Theoretical Calculations

作者：CHEN; Jia-Yue 刊期：2018年第12期

Solvothermal reactions of Ca(NO3)2,Sr(NO3)2 with thiophene-2,5-dicarboxylic in DMF afforded two new inorganic-organic hybrid frameworks,[M(TDC)(DMF)]n (M=Ca (1),Sr (2),TDC=thiophene-2,5-dicarboxylic,DMF=N,N‘-dimethylformamide),which have been characterized by single-crystal X-ray diffraction,powder X-ray diffraction...

A Solvothermal Synthesis and Characterization of a New Compound (PyH)[Cu2(ttc)]

作者：LI; Fei; LIU; Yan; ZHANG; Ren-Chun; JI; Min; AN; Yong-Lin 刊期：2018年第12期

One two-dimensional compound (PyH)[Cu2(ttc)] (PyH=protonated pyridine) was solvothermally synthesized in the presence of thiophenol mineralizer using ttcH3 (1,3,5-triazine-2,4,6-trithione,trithiocyanuric acid) ligand.It crystallizes in the triclinic system,space group P with a=7.6824(12),b=7.8094(13),c=9.9541(18) A,V...

A New Cadmium(II) Coordination Polymer Extended through Hydrogen Bonds and π-π Stacking Interactions: Synthesis and Photoluminescence Property

作者：XIAO; Guo-Bin; FANG; Zi-Han; YAO; Xiao-Qiang 刊期：2018年第12期

A new coordination polymer,{[Cd(OPY)2(tdc)(H2O)]·H2O}n (OPY=4,4'-(oxybis(4,1-phenyl?ene))dipyridine,H2tdc=thiophene-2,5-dicarboxylic acid),has been synthesized hydrothermally based on a V-shaped ligand OPY.The structure was fully characterized by elemental analysis,FT-IR spectroscopy,and X-ray single-crystal diffract...

Synthesis, Single-crystal Structure and Fluorescence Property of a New Boron Compound Based on 2-(2'-hydroxyphenyl)-1H-benzimidazole

作者：YIN; Guo-Jie; CHU; Xi-Jie; ZHANG; Tao; MAO; Hai-Fang; WANG; Chao-Yang; YANGYong-Fu 刊期：2018年第12期

A new boron compound [C27H21BN4O3] based on 2-(2'-hydroxyphenyl)-1H- benzimidazole has been synthesized and characterized by single-crystal X-ray diffraction,and its crystal crystallizes in the monoclinic system,space group P21/n with a=9.6544(5),b=14.1558(8),c=16.4314(9)A,β=97.730°,Mr=460.29,V=2225.2(2) A3,Z=4,Dc=1....

Two Cd(II) Coordination Polymers Based on a Flexible Tricarboxylate Ligand: Syntheses, Structures, and Photoluminescence and Catalytic Properties

作者：ZHU; En-Wei; SUN; Jun-Jie; JIA; Yu; QIAO; Yu; ZHU; Yu; CHE; Guang-Bo 刊期：2018年第12期

Studies on the synthesis and design of coordination polymers (CPs) with flexible ligands are of great interest owing to their dynamic structures and promising applications.The title coordination polymers,{[Cd·(HTTTA)·(phen)]·2H2O}n (1) and [Cd·(HTTTA)·(phen)]n(2) (H3TTTA=2,2′,2″-[1,3,5-triazine-2,4,6-triyltris(thio...