Direct estimate of the conjugative and hyperconjugative stabilization in diynes, dienes, and related compounds

被引：76

作者：

Cappel, D ^{[1
]}

Tüllmann, S ^{[1
]}

Krapp, A ^{[1
]}

Frenking, G ^{[1
]}

机构：

[1] Univ Marburg, Fachbereich Chem, D-35043 Marburg, Germany

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2005年 / 44卷 / 23期

关键词：

bonding analysis; conjugation; density functional calculations; energy decomposition analysis; hyperconjugation;

D O I：

10.1002/anie.200500452

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

(Equation Presented) The intrinsic strength of the conjugation and hyperconjugation in 1,3-butadiene, 1,3-butadiyne, and related compounds was determined by energy decomposition analysis. The calculations indicate that the π conjugation in 1,3-butadiyne is roughly twice as strong as that in 1,3-butadiene, and that the hyperconjugative interactions of C-H and C-C bonds with C-C multiple bonds are about half as strong as the π conjugation between multiple bonds. © 2005 Wiley-VCH Verlag GmbH & Co. KGaA.

引用

页码：3617 / 3620

页数：4

共 40 条

[1]

[Anonymous], 2003, ANGEW CHEM

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