| 用密度泛函理论预测酚类化合物的正辛醇/水分配系数 |
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| 引用本文： | 叶庆国,宋斌,张宏哲,张德强,张帆.用密度泛函理论预测酚类化合物的正辛醇/水分配系数[J].化学研究,2011,22(4):66-71. |
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| 作者姓名： | 叶庆国 宋斌 张宏哲 张德强 张帆 |
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| 作者单位： | 1. 青岛科技大学化工学院,山东青岛,266042
2. 中国石油化工股份有限公司青岛安全工程研究院,化学品安全控制国家重点实验室,山东青岛266071 |
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| 摘 要： | 利用密度泛函理论(DFT),基于B3LYP/6-31G(d,p)和B3LYP/6-311G(d,p)两种水平计算了36种酚类化合物的分子结构参数和热力学参数,建立了两种水平的正辛醇/水分配系数(Kow)的定量结构-性质关系模型；确定相关系数(R)分别为0.988和0.988,交叉验证系数(q2)分别为0.94和0.96...
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| 关 键 词： | 酚类 正辛醇/水分配系数 定量结构-性质关系(QSPR) 密度泛函理论 预测 |
Predicting n-octanol/water partition coefficient of phenols with density functional theory |
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| YE Qing-guo,SONG Bin,ZHANG Hong-zhe,ZHANG De-qiang,ZHANG Fan.Predicting n-octanol/water partition coefficient of phenols with density functional theory[J].Chemical Research,2011,22(4):66-71. |
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| Authors: | YE Qing-guo SONG Bin ZHANG Hong-zhe ZHANG De-qiang ZHANG Fan |
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| Institution: | YE Qing-guo1,SONG Bin1,ZHANG Hong-zhe2,ZHANG De-qiang1,ZHANG Fan2(1.College of Chemical Engineering,Qingdao University of Science and Technology,Qingdao 266042,Shandong,China,2.State Key Laboratory of Safety and Control for Chemicals-Qingdao Research Institute of Safety Engineering,SINOPEC,Qingdao 266071,China) |
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| Abstract: | Structural and thermodynamic parameters of 36 phenol compounds were optimized by using density functional theory(DFT) at the levels of B3LYP/6-31G(d,p) and B3LYP/6-311G(d,p),respectively.As-obtained parameters were used to establish the quantitative structure-property relationship models for n-octanol/water partition coefficient.The correlation coefficients(R) were determined to be 0.988 and 0.988,and the cross validated correlation coefficients(q2) were determined to be 0.94 and 0.96,respectively.The model... |
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| Keywords: | phenols n-octanol/water partition coefficient quantitative structure-property relationship(QSPR) DFT prediction |
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