Quantum Chemistry Prediction of Molecular Lipophilicity Using Semi-Empirical AM1 and <i>Ab Initio</i>HF/6-311++G Levels
Quantum Chemistry Prediction of Molecular Lipophilicity Using Semi-Empirical AM1 and <i>Ab Initio</i>HF/6-311++G Levels作者机构：Laboratoire de Thermodynamique et de Physico-Chimie du Milieu UFR-SFA Université Nangui Abrogoua Abidjan Cô te d’Ivoire
出 版 物：《Computational Chemistry》 (计算化学（英文）)
年 卷 期：2017年第5卷第1期
页 面：38-50页
主 题：Molecular Lipophilicity Molecular Descriptors Quantum Chemistry Statistical Analysis
摘 要：Reliable prediction of lipophilicity in organic compounds involves molecular descriptors determination. In this work, the lipophilicity of a set of twenty-three molecules has been determined using up to eleven quantum various descriptors calculated by means of quantum chemistry methods. According to Quantitative Structure Property Relationship (QSPR) methods, a first set of fourteen molecules was used as training set whereas a second set of nine molecules was used as test set. Calculations made at AM1 and HF/6-311++G theories levels have led to establish a QSPR relation able to predict molecular lipophilicity with over 95% confidence.
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