The importance of inter- and intramolecular van der Waals interactions in organic reactions: the dimerization of anthracene revisited

被引：126

作者：

Grimme, S ^{[1
]}

Diedrich, C ^{[1
]}

Korth, M ^{[1
]}

机构：

[1] Univ Munster, Inst Organ Chem, D-48149 Munster, Germany

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2006年 / 45卷 / 04期

关键词：

ab initio calculations; anthracene; density functional calculcations; noncovalent interactions; solvent effects;

D O I：

10.1002/anie.200502440

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

(Chemical Equation Presented) A delicate balance between inter- and intramolecular van der Waals effects can significantly influence the thermodynamics of organic reactions. These weak interactions" are often underestimated but sum up even for the simple example of the dimerization of anthracene to relative effects of about 10-15 kcal mol-1. It is furthermore shown why common density functional theory yields a seemingly right answer for the wrong reason. © 2006 Wiley-VCH Verlag GmbH & Co. KGaA."

引用

页码：625 / 629

页数：5

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