Computational evaluation of σI and σR substituent constants

被引：14

作者：

Cheshmedzhieva, Diana ^{[1
]}

Ilieva, Sonia ^{[1
]}

Galabov, Boris ^{[1
]}

机构：

[1] Univ Sofia, Dept Chem, Sofia 1164, Bulgaria

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2010年 / 976卷 / 1-3期

关键词：

Substituent constants; Electrostatic potential at nuclei (EPN); sigma(I) and sigma(R) constants; TRI-S-TRIAZINE; ELECTRON-DENSITY; REACTIVITY; COMPLEXES; RESONANCE; ACIDITY; MOLECULES; NITRILE; CHARGE; INDEX;

D O I：

10.1016/j.molstruc.2010.01.065

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：

A computational approach for the evaluation of sigma(I) and sigma(R) substituent constants is outlined. It is based on correlations between theoretically evaluated electrostatic potential at nuclei (EPN) values for the carbon atoms (V-C) in substituted benzene and bicyclo[2,2,2]octane derivatives containing the same polar group at position 1. Theoretical computations at B3LYP/6-311+G(2d,2p) level were performed. Quite satisfactory correlations linking sigma(I) and sigma(R) constants and quantities derived from the respective V-C values in the two series of molecules were obtained. The obtained equations provide a simple and meaningful approach for theoretical evaluation of sigma(I) and sigma(R) constants. The method is applicable also to polysubstituted and polynuclear aromatic hydrocarbons. (C) 2010 Elsevier B.V. All rights reserved.

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收藏

页码：427 / 430

页数：4

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