| QSPR Studies on lgK_(ow) and lgK_(oc) of Fluorobenzenes and Property Parameters Based on HF and DFT Calculations |
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| 作者姓名： | ZHANG Xing-Chuana YU Jinga WANG Zun-Yaoa② LIU Hong-Xiab a |
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| 作者单位： | ZHANG Xing-Chuana YU Jinga WANG Zun-Yaoa② LIU Hong-Xiab a(College of Biological and Chemical Engineering，Jiaxing University，Zhejiang 314001，China) b(Department of Material and Chemical Engineering，Guilin Institute of Technology，Guilin，Guangxi 541004，China) |
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| 基金项目： | 中国博士后科学基金;国家高技术研究发展计划(863计划) |
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| 摘 要： | 1 INTRODUCTION Quantitative structure-activity relationship (QSAR) equation could be employed to predict the biological activities of unknown compounds, which is signifi- cant for initial screening and evaluation of toxic compounds1]. Soil sorption coeff…
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| 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） |
QSPR Studies on lgKow and lgKoc of Fluorobenzenes and Property Parameters Based on HF and DFT Calculations |
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| ZHANG Xing-Chuan,YU Jing,WANG Zun-Yao,LIU Hong-Xia.QSPR Studies on lgK_(ow) and lgK_(oc) of Fluorobenzenes and Property Parameters Based on HF and DFT Calculations[J].Chinese Journal of Structural Chemistry,2006,25(7):823-829. |
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| Authors: | ZHANG Xing-Chuan YU Jing WANG Zun-Yao LIU Hong-Xia |
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| Institution: | 1. College of Biological and Chemical Engineering, Jiaxing University, Zhejiang 314001, China
2. Department of Material and Chemical Engineering, Guilin Institute of Technology, Guilin, Guangxi 541004, China |
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| Abstract: | |
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| Keywords: | fluorobenzene linear solvation energy theory Hartree-Fock density functional theory QSPR n-octanol/water partition coefficient (lgKow) soil organic carbon sorption coefficient (lgKoc) |
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