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Chinese Journal of Structural Chemistry 2005年第7期24卷 851-857,740页

作者： WANGZun-Yao HANXiang-Yun WANGLian-Sheng SchooloftheEnvironment NanjingUniversityJiangsu210093China／／SchoolofChemicalandBiologicalEngineeringYanchengInstituteofTechnologyJiangsu224003China SchooloftheEnvironment NanjingUniversityJiangsu210093China SchoolofChemicalandBiologicalEngineering YanchengInstituteofTechnologyJiangsu224003China

Twenty eight alkyl(1-phenylsulfonyl) cycloalkane carboxylates were computed at the B3LYP/6-31G* level. Based on linear solvation energy theory, two quantitative correlation equations of the molecular structures of alkyl(1-phenylsulfonyl) cycloalkane carboxylate com- pounds to their chromatographic retention (capacity factor lgKW) and the toxicity for photo- bacterium phosphoreum (–lgEC50) were developed by using the molecular structural parameters as theoretical descriptors (r2 = 0.9501, 0.9488). The two quantitative correlation equations were consequently cross validated by leave-one-out (LOO) validation method with q2 of 0.9113 and 0.9281, respectively. The result showed that the two equations achieved in this work by B3LYP/6-31G* are both more advantageous than those from AM1, and can be used to predict the lgKW and –lgEC50 of congeneric organics.

关键词： chromatographic retention acute toxicity photobacterium density functional theory method linear solvation energy theory quantitative structure-property relationship (QSPR) quantitative structure-activity relationships (QSAR)

QSPR Study on Octanol/water Partition Coefficient (lgK_(ow)) of Substituted Naphthalin Compounds

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Chinese Journal of Structural Chemistry 2007年第3期26卷 281-286页

作者： ZENG Xiao-Lan ZHAI Zhi-Cai WANG Zun-Yao ZHU Jin-Jin Department of Material and Chemical Engineering Guilin Institute of Technology Guilin Guangxi 541004 China School of Biological and Chemical Engineering Jiaxing University Jiaxing Zhejiang 31400 1 China Department of Chemistry and Chemical Engineering Xinyang Normal University Xinyang Henan 464000 China

Structural parameters of 24 substituted naphthalin compounds were computed at four levels using Hartree-Fock and DFT methods. Based on the experimental data of octanol/water partition coefficient （lgKow）, three-parameter （energy of the highest occupied molecular orbital （EHOMO）, the most positive, atomic net charges of molecule （q^＋） and molecular average polarizability （α）） dependent equations were developed using structural parameters as theoretical descriptors. Especially, lgKow dependent equation calculated at the HF/6-311G^＊＊ level is more advantageous than others in view of their correlation and predictive abilities. This dependent equation was validated by variance inflation factors （VIF） and t-test methods and used to predict lgKow of eight designed compounds. Upon comparison, the predictive abilities of our work are all more advantageous than those calculated from molecular property calculator program.

关键词： substituted napbthalin compounds linear solvation energy theory Hartree-Fock density functional theory QSPR octanol/water partition coefficient (lgKow)

Quantum Chemistry Investigation into the Distribution Properties of 2-Formamido-phenylacrylates in n-Octanol/Water System

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Chinese Journal of Structural Chemistry 2006年第3期25卷 265-270页

作者：赵惠明张幸川余菁王遵尧 School of Biological and Chemical Engineering Jiaxing University

Molecular property parameters of 16 2-formamido-phenylacryiates were calculated with Hartree-Fock and DFT methods at six different levels. Using the molecular property parameters and dissolvability as theoretical descriptors, two quantitative correlation equations that could be used to predict lgKow were developed based on experimental lgKow data of 11 2-formamido-phenylacrylates. A three-parameter correlation equation posing the ability of predicting -lgSw value was computed at B3LYP/6-311G＊＊ level. The -lgSw values of five compounds that we have pre-designed were anticipated with the above equation, upon which lgKow were further calculated. The relativity （r^2≥0.94, q^2〉0.91, SD≤0.083） and prediction ability of obtained correlation equations in this work are more advantageous than those based on solvatochromism parameters.

关键词： 2-formamido-phenylacrylates linear solvation energy theory Hartree-Fock DFT method QSAR distribution properties

QSPR Studies on lgK_(ow) and lgK_(oc) of Fluorobenzenes and Property Parameters Based on HF and DFT Calculations

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Chinese Journal of Structural Chemistry 2006年第7期25卷 823-829页

作者： ZHANG Xing-Chuan YU Jing WANG Zun-Yao LIU Hong-Xia College of Biological and Chemical Engineering Jiaxing University Zhejiang 314001 China Department of Material and Chemical Engineering Guilin Institute of Technology Guilin Guangxi 541004 China

Quantum chemistry parameters of 22 fluorobenzenes were computed at six levels using Hartree-Fock and DFT methods. Based on the experimental data of n-octanol/water partition coefficient （lgKow）, a three-parameter （dipole moments （μ）, zero point energy （ZPE） and free energy （G°）） quantitative correlation equation that can predict IgKow was developed using structural and thermodynamic parameters as theoretical descriptors. Similarly, based on experimental data of soil organic carbon sorption coefficient （lgKoc）, the other three-parameter （the most negative atomic net charge of molecule （q^-）, dipole moments （μ） and molecular volume （Vi）） quantitative correlation equation that can predict lgKoc was given. Quantitative correlation equations based on B3LYP/6- 311 G^＊＊ calculation were validated by VIF （variance inflation factors） and t-test and used to predict IgKow and lgKoc of a series of compounds. The result showed that the correlation and prediction ability of lgKoc equations based on three levels of HF/STO-3G, B3LYP/6-31 G^＊ and B3LYP/6- 311G^＊＊ are all more advantageous than those based on AMI.

关键词： fluorobenzene linear solvation energy theory Hartree-Fock density functional theory QSPR n-octanol/water partition coefficient (lgKow) soil organic carbon sorption coefficient (lgKoc)

Correlation of Quantitative Structure and Inhibition Phytotoxicity for Aromatic Compounds Using Ab Initio Method

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Chinese Journal of Structural Chemistry 2005年第9期24卷 1054-1060页

作者：戴勇王遵尧乔旭杨春生 Department of Chemical Engineering Yancheng Institute of Technology Yancheng Jiangsu 224003 China College of Chemistry and Chemical Engineering Nanjing University of Technology Nanjing Jiangsu 210009 China College of Biological and Chemical Engineering Jiaxing University Jiaxing Zhejiang 314001 China College of Chemistry and Chemical Engineering Nanjing University of Technology Nanjing Jiangsu 210009 China Department of Chemical Engineering Yancheng Institute of Technology Yancheng Jiangsu 224003 China

29 aromatic compounds were computed at the HF/6-31G^＊ level. Based on linear solvation energy theory firstly, the parameters of molecular structure were taken as theoretical descriptors, and the corresponding linear solvation energy relationship （LSER）（r^2= 0.8993, q^2=0.8559） between the structural parameters and inhibition phytotoxicity to the seed germination rate of cucumis （-lgGC50） was thus obtained. Then the parameters of molecular structure and thermodynamics were taken as theoretical descriptors, and as a result the other corresponding correlation equation （r^2=0.9268, q^2=0.8960） relating to -lgGC50 was achieved. The two equations obtained in this work by HF/6-31G^＊ are both more advantageous than that from AM 1.

关键词： aromatic compounds inhibition phytotoxicity linear solvation energy theory ab initio quantitative structure-activity relationships (QSAR)

Quantitative Correlation of the Acute Toxicity of Phenylthio-carboxylates with Their Structural and Thermodynamic Parameters by DFT Calculation

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Chinese Journal of Structural Chemistry 2005年第2期24卷 145-150页

作者：韩香云王遵尧杨春生 Department of Chemical Engineering Yancheng Institute of TechnologyYanchengJiangsu 224003China Department of Chemical Engineering Yancheng Institute of TechnologyYanchengJiangsu 224003ChinaCollege of EnvironmentNanjing UniversityNanjingJiangsu 210093China

Phenylthio-carboxylates were computed at the B3LYP/6-31G* level with DFT method. Based on linear solvation energy theory, the structural parameters were firstly taken as theoretical descriptors, and the corresponding linear solvation energy relationship (LSER) equation (r = 0.8989) to the toxicity of photobacterium phosphoreum (–lgEC50) was thus obtained. Then the structural and thermodynamic parameters were taken as theoretical descriptors, and as a result the other corresponding correlation equation (r = 0.9274) relating to –lgEC50 was provided. The two equations achieved in this work by B3LYP/6-31G* are both more advantageous than that from AM1.

关键词： acute toxicity linear solvation energy theory DFT method quantitative structure-activity relationships (QSAR) aquatic life

Study of Quantitative Structure-retention Relationship for Substituted Phenols

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Chinese Journal of Structural Chemistry 2007年第7期26卷 855-859页

作者：柳红霞曾小兰刘红艳 Department of Material and Chemical Engineering Guilin Institute of Technology

Quantum chemistry parameters of 20 substituted phenols were computed at the 6- 31G＊ level using DFT method. Based on theoretical linear solvation energy theory, the correlation equation that can predict the retention index （Ri） was developed using structural parameters of 15 substituted phenols with experimental data as theoretical descriptors, and the conventional correlation coefficient （R^2） is 0.9885. The correlation degree of each independent variable in the model was validated by variance inflation factors （VIF） and t-test. Cross-validation indicates that the model possesses high predicting ability. The correlation and predicting ability of the Ri equation are both more advantageous than those based on orientating group index, connectivity index, and topological index method. In addition, RI values of 5 compounds without experimental data were predicted with the model.

关键词： substituted phenol linear solvation energy theory density functional theory (DFT) QSRR retention index (RI)