Theoretical prediction of the polarity/polarizability parameter π2H

被引:27
作者
Lamarche, O
Platts, JA
Hersey, A
机构
[1] Cardiff Univ, Dept Chem, Cardiff CF10 3TB, S Glam, Wales
[2] GlaxoSmithKline, Mech & Extrapolat Technol, Ware SG12 0DP, Herts, England
关键词
D O I
10.1039/b102708p
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Ab initio and DFT calculations on the structure and properties of over 98 molecules are reported. Properties calculated for the molecules are assessed for their ability to correlate and predict experimentally derived values of the polarity/polarizability parameter, pi. Using multivariate linear regression and partial least squares methods, four properties stand out as predictors of pi: the molecular dipole moment, the polarizability, the CHelpG atomic charges and the frontier molecular orbital energies. These properties correlate pi to close to the standard deviation in a previously published fragmental approach. The partial least squares method is shown to result in significantly better predictions for an external validation set.
引用
收藏
页码:2747 / 2753
页数:7
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