Quantum Chemistry Prediction of Molecular Lipophilicity Using Semi-Empirical AM1 and <i>Ab Initio</i>HF/6-311++G Levels  

作　　者：Ouanlo Ouattara Nahossé Ziao 

机构地区：[1]Laboratoire de Thermodynamique et de Physico-Chimie du Milieu, UFR-SFA, Université Nangui Abrogoua, Abidjan, Cô te d’Ivoire

出　　处：《Computational Chemistry》2017年第1期38-50,共13页计算化学（英文）

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.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.

关 键 词：MOLECULAR LIPOPHILICITY MOLECULAR Descriptors Quantum Chemistry Statistical Analysis 

分 类 号：O6[理学—化学]