Rehybridization as a general mechanism for maximizing chemical and supramolecular bonding and a driving force for chemical reactions

被引：67

作者：

Alabugin, Igor V. ^{[1
]}

Manoharan, Mariappan ^{[1
]}

机构：

[1] Florida State Univ, Dept Chem & Biochem, Tallahassee, FL 32306 USA

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2007年 / 28卷 / 01期

关键词：

rehybridization; s-character; hybridization; hydrogen bonding; stereoelectronic effects; cycloaromatization; strain;

D O I：

10.1002/jcc.20524

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Dynamic variations in hybridization patterns (rehybridization) were analyzed at B3LYP/6-31G** and MP2/6-31+G* levels. Computations clearly illustrate the generality of rehybridization in a variety of chemical phenomena, which involve structural reorganization in hydrogen-bonded complexes, nonhyperconjugative stereoelectronic effects in saturated heterocycles, Mills-Nixon effect, and contrasting substituent effects in cycloaromatization reactions. (C) 2006 Wiley Periodicals, Inc.

引用

页码：373 / 390

页数：18

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