Modeling quantitative structure-property relationships in calculated reaction pathways using a new 3D quantum topological representation

被引：15
|
作者：
Alsberg, BK [1 ]
Marchand-Geneste, N [1 ]
King, RD [1 ]
机构：
[1] Univ Wales, Dept Comp Sci, Aberystwyth SY23 3DB, Ceredigion, Wales
来源：
ANALYTICA CHIMICA ACTA | 2001年 / 446卷 / 1-2期
关键词：
structure representation using quantum topology (StruQT); intrinsic reaction coordinate (IRC); atoms in molecules (AIM); Bader theory; multivariate analysis; principal components analysis (PCA); partial least squares (PLS) regression; Markovnikov reaction; electrophilic addition;
D O I：
10.1016/S0003-2670(01)00984-9
中图分类号：
O65 [分析化学];
学科分类号：
070302 ; 081704 ;
摘要：
The present article demonstrates how the recently developed structure representation using quantum topology (StruQT) approach enables easier interpretation and discovery of 3D quantitative structure-property relationships (QSPR) in calculated reaction pathways from ab initio methods. StruQT is based on the: atoms in molecules (AIM) theory where the use of critical points in the electron density distribution is of central importance. The reasons for using AIM theory are: (a) critical points provide a finite and highly compressed representation of a continuous 3D scalar field, (b) it is firmly rooted in quantum mechanics and (c) it provides a link between traditional chemical concepts and quantum mechanics which is crucial for the interpretation of QSPR models. (C) 2001 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：3 / 13
页数：11
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