《结构化学》杂志2019年第10期期刊目录-发表之家

Optimization, Spectroscopic (FT-IR, Excited States, UV/Vis) Studies, FMO, ELF, LOL, QTAIM and NBO Analyses and Electronic Properties of Two New Pyrimidine Derivatives

作者：SIYAMAK; Shahab; MASOOME; Sheikhi; LIUDMILA; Filippovich; ZANNA; Ignatovich; KONSTANTIN; Laznev; ALEXANDER; Muravsky; RADWAN; Alnajjar; SADEGH; Kaviani 刊期：2019年第10期

In the given research,the molecular structures of two new compounds,4-((E)-3-(dimethylamino)styryl)-6-((E)-4-(dimethylamino)styryl)pyrimidine-2-amine(PM-1)and N-(4-((E)-3-(dimethylamino)styryl)-6-((E)-4-(dimethylamino)styryl)pyrimidine-2-yl)-4,6-dichloro 1,3,5-1,3,5-triazin-2-amine(PM-2),have been studied with the us...
Fullerene (C60) as a Potential Chemical Sensor for Hydrogen Cyanide Detection

作者：Shahla; Hamedani 刊期：2019年第10期

To find a novel sensor for the detection and control of toxic hydrogen cyanide(HCN), the geometrical and electronic parameters of HCN adsorption on fullerene C60 were investigated using density functional theory(DFT) calculations by means of B3 LYP functional with 6-31 G* basis set. The calculated density of states(D...
Theoretical Study of Interaction between Apalutamide Anticancer Drug and Thymine by DFT Method

作者：SIYAMAK; Shahab; MASOOME; Sheikhi; MEHRNOOSH; Khaleghian; SHAMSA; Sharifi; SADEGH; Kaviani 刊期：2019年第10期

The main purpose of this study is a better comprehension of the non-bonded interaction between an anticancer drug apalutamide and deoxyribonucleic acid(DNA).In the prese nt work,the in teraction between an ticancer drug apalutamide and one of the DNA bases called 2,-deoxythymidine 5,-monophosphate(thymine)by Density ...
A New Palladium Complex Containing the Mixture of Carbene and Phosphine Ligands: Synthesis, Crystal Structure and Spectral FT-IR, NMR and UV-Vis Researches

作者：Aydin; Aktas 刊期：2019年第10期

In this paper,a new Pd-based complex that contains A^-heterocyclic carbene(NHC)and triphenylphosphine(PPh?)ligands was synthesized.The c/5-(NHC)PdBr2(PPh3)complex has been prepared by the substitution of 3?chloropyridine ligand in(NHC)PdBr2(3-chloropyridine)complex with triphenylphosphine.This complex has been charac...
Antitumor and Antioxidant Activities of the New Anthraquinone Derivatives: Synthesis, DPPH, ABTS, Biological and DFT Investigations

作者：SYAMAK; Shahab; MASOOME; Sheikhi; RADWAN; Alnajjar; LIUDMILA; Filippovich; EVGENJ; Dikusar 刊期：2019年第10期

In the given research,for the first time the molecular structures of four new anthraquinone derivatives have been predicted and investigated by using Density Functional Theory(DFT/M052X/MidiX)in water.After quantum-chemical calculations the title compounds have been synthesized.The M052X/MidiX method has been employe...
Synthesis, Crystal Structure and Biological Activity of 6-Arylmethyl-7H-thiazolo[3,2-b]-1,2,4-triazin-7-one Derivatives as Antitumor Agents

作者：GAO; Di; TAN; Xiao-Yu; AN; Tian-Tian; YU; Xiao-Fei; JIN; Zhe; XU; He-Nan; MENG; Qing-Guo; HU; Chun 刊期：2019年第10期

In order to explore the novel anti-tumor agents,ten 6-arylmethyl-3-aryl-777-thiazolo[3,2-b],2,4-triazin-7-ones were designed and synthesized,and the structures were characterized by ^1H-NMR,MS,IR and X-ray single-crystal diffraction analysis.The biological activity results showed that the target compounds exhibited c...
Synthesis, Crystal Structure and Antitumor Activities of N-(2-(2-hydroxy-2-phenylacetyl)phenyl)cinnamamide

作者：WANG; Fang; ZHOU; Xue-Hao; XIAO; Xin-Sheng; JIA; Guo-Kai 刊期：2019年第10期

The title compound N-(2-(2-hydroxy-2-phenylacetyl)phenyl)cinnamamide(C23H19NO3,Mr=357.39)has been synthesized with 2-iodoaniline and ethynylbenzene as starting materials,and its crystal structure was determined by ^1H NMR,^13C NMR,H RMS and single-crystal X-ray diffraction for the first time.The crystal crystallizes ...
Vibrationally Resolved Electronic Spectra of 7,8-Benzoquinoline: Franck-condon Simulation Including Herzberg-Teller and Duschinsky Effects

作者：QU; Mei-Jiaoa; HE; Rong-Xing 刊期：2019年第10期

In harmonic approximation,the vibrationally resolved S1?S0 electronic absorption and emission spectra of 7,8-benzoquinoline were simulated using the Franck-Condon approximation including the Herzberg-Teller and Duschinsky effects,and the results reproduced the experimental spectra very well.Our calculations show that...
Effect of Pyridinecarboxylic Acid on the Molecular Packing Architectures of Disc-shaped 2,3,6,7,10,11-Hexahydroxytriphenylene with Both Large π System and Hydrogen Bond Sites

作者：ZHENG; Ling-Ling; HU; Sheng; ZHOU; Ai-Ju; YANG; Rui-Cong 刊期：2019年第10期

Co-crystallization of 2,3,6,7,10,11-hexahydroxytriphenylene(L)with nicotinic acid(3-pyaH)and isonicotinic acid(4-pyaH)offers L·(3-pyaH)·5 H2O(1)and L·2(4-pya H)·5 H2O(2),respectively.In 1,each L links three neighboring L molecules via O-H···O and C-H···O hydrogen bonds,furnishing a 1 D chain.The hydrogen bonding and ...
An Alternative Synthesis and Crystal Structure Characterization of Nutrient Fortifier N-(1-(Phenylacetyl)-L-prolyl) Glycine Ethyl Ester

作者：LI; Yan-Ru; CUI; Jian-Lan; YU; Si-Yuan; ZHONG; Cong-Shan; WANG; Ning; WANG; Xiao 刊期：2019年第10期

A nutritional fortifier N-(1-(phenylacetyl)-L-prolyl)glycine ethyl ester(4)was successfully synthesized through two synthetic schemes and characterized by IR,^1H-NMR,^13C-NMR,elemental analysis and X-ray single-crystal diffraction.The intermediate N-phenylacetyl-L-proline(2)was synthesized by the solid-liquid reactio...
Synthesis, Crystal Structure and Biothiols Detection Capability of a New “off-on” Fluoresent Probe

作者：CHEN; Yu-Ze; ZHANG; Xiao-Xia; FU; Hong-Ru; ZHOU; Zhan 刊期：2019年第10期

Biothiols such as cysteine(Cys),homocysteine(Hcy)and glutathione(GSH)act as critical roles in maintaining biological redox homeostasis,which is crucial for a plenty of physiological and pathological processes.Therefore,the detection of biothiols is very important and beneficial for many applications.Herein,we have de...
One-step Growth of Hierarchical Nanotreelike TiO2 on ITO without Template and Its Application in Gas Sensor

作者：SHEN; Shui-F; QIAN; Kai-Tao; CHEN; Jian-Ping; WEN; Meng-Yang 刊期：2019年第10期

In this work,a distinctive hierarchical tree-like rutile TiO2 architecture growing directly on the conductive surface of indium tin oxide(ITO)conductive glass substrates was successfully prepared via a facile one-step hydrothermal process,where titanium butoxide used as Ti source and HCl as an acidic medium solution....
A Low-dimensional Molecular Magnet with Low Dielectric Constant

作者：ZHANG; Hui; YUAN; Guo-Jun; ZHAO; Hai-Rong; LIU; Shao-Xian; DUAN; Hai-Bao 刊期：2019年第10期

A low-dimensional ion-pair compound[4-CN-Bz-4-Ph-Py][Ni(mnt)2](1,4-CN-Bz-4-Ph-Py=(4’-cyanobenzyl)-4-phenylpridinium)and mnt^2-=maleonitriledithiolate)was designed and synthesized.The cations and anions of 1 formed irregular segregated stacks along the a axis.1 exhibits weak paramagnetism over the temperature range o...
Synthesis, Crystal Structure and Photoluminescence of a Copper(Ⅰ)-iodide Coordination Polymer Based on Polyimidazolate Ligand

作者：WANG; Ying; WANG; Fei 刊期：2019年第10期

A copper(Ⅰ)-iodide coordination polymer,namely{[Cu3 I3(Tipa)2]·3(DMF)}n(1),was synthesized from tetrahedral Cu4 I4(py)4 precursor and tris(4-(~1H-imidazol-1-yl)phenyl)amine)(Tipa)ligand in N,N-dimethylformamide(DMF)and methanol,and characterized by single-crystal X-ray diffraction.Its crystal crystallizes in monocli...
Intermolecular Magnetic Coupling Mechanism for a New Ionic Pair Salt [Ni(bpy)3][Ni(mnt)2]2

作者：LIU; Lian-Dong; ZHENG; Lu-Yi; CHEN; Xue-Xue; CHI; Yan-Hui; SHI; Jing-Min; CHEN; De-Zhan 刊期：2019年第10期

A new ionic pair salt[Ni(bpy)3][Ni(mnt)2]2(mnt=1,2-dicyanoethane-1,2-dithiolate)has been prepared and its crystal structure was determined by X-ray crystallography at 293,200 and 100 K.In the mononuclear radical anionic complex,the nickel ion assumes a slightly distorted square-planar geometry.There is a special kind...

结构专业论文结构主义论文结构主义语言学结构优化方法结构化债券投资结构化教学论文结构工程师职称论文结构工程毕业论文结构工程硕士论文结构工程职称论文结构工程论文结构施工识图总结

结构化学杂志 SCI期刊 CSCD期刊

Chinese Journal of Structural Chemistry

Optimization, Spectroscopic (FT-IR, Excited States, UV/Vis) Studies, FMO, ELF, LOL, QTAIM and NBO Analyses and Electronic Properties of Two New Pyrimidine Derivatives

Fullerene (C60) as a Potential Chemical Sensor for Hydrogen Cyanide Detection

Theoretical Study of Interaction between Apalutamide Anticancer Drug and Thymine by DFT Method

A New Palladium Complex Containing the Mixture of Carbene and Phosphine Ligands: Synthesis, Crystal Structure and Spectral FT-IR, NMR and UV-Vis Researches

Antitumor and Antioxidant Activities of the New Anthraquinone Derivatives: Synthesis, DPPH, ABTS, Biological and DFT Investigations

Synthesis, Crystal Structure and Biological Activity of 6-Arylmethyl-7H-thiazolo[3,2-b]-1,2,4-triazin-7-one Derivatives as Antitumor Agents

Synthesis, Crystal Structure and Antitumor Activities of N-(2-(2-hydroxy-2-phenylacetyl)phenyl)cinnamamide

Vibrationally Resolved Electronic Spectra of 7,8-Benzoquinoline: Franck-condon Simulation Including Herzberg-Teller and Duschinsky Effects

Effect of Pyridinecarboxylic Acid on the Molecular Packing Architectures of Disc-shaped 2,3,6,7,10,11-Hexahydroxytriphenylene with Both Large π System and Hydrogen Bond Sites

An Alternative Synthesis and Crystal Structure Characterization of Nutrient Fortifier N-(1-(Phenylacetyl)-L-prolyl) Glycine Ethyl Ester

Synthesis, Crystal Structure and Biothiols Detection Capability of a New “off-on” Fluoresent Probe

One-step Growth of Hierarchical Nanotreelike TiO2 on ITO without Template and Its Application in Gas Sensor

A Low-dimensional Molecular Magnet with Low Dielectric Constant

Synthesis, Crystal Structure and Photoluminescence of a Copper(Ⅰ)-iodide Coordination Polymer Based on Polyimidazolate Ligand

Intermolecular Magnetic Coupling Mechanism for a New Ionic Pair Salt [Ni(bpy)3][Ni(mnt)2]2

中学化学教学参考

化学工程与装备

化学教育

中学化学

化学教与学

色谱

化学教学

中国农机化学报

分析化学

化学试剂

化学世界

化学研究与应用