Atoms in molecules investigation of the pKHB basicity scale:: electrostatic and covalent effects in hydrogen bonding

被引：23

作者：

Lamarche, O ^{[1
]}

Platts, JA ^{[1
]}

机构：

[1] Cardiff Univ, Dept Chem, Cardiff CF10 3TB, S Glam, Wales

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 367卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(02)01581-6

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：

DFT calculations on over 60 hydrogen bond bases and their complexes with hydrogen fluoride have been performed. By using properties computed at the B3LYP/6-31 +G(d,p) level of theory as predictors of pK(HB) multivariate analysis, the hydrogen bond scale can be regarded as a composite descriptor made of an electrostatic term (by using the minimum value of the electrostatic potential on the 0.001 a.u. isodensity contour surface of the isolated base) and of an overlap term (by using the bond order or the energy density calculated at the bond critical point of the most stable 1:1 HF complex). (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：123 / 128

页数：6

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