The conjugation stabilization of 1,3-butadiyne is zero

被引：61

作者：

Rogers, DW ^{[1
]}

Matsunaga, N

Zavitsas, AA

McLafferty, FJ

Liebman, JF

机构：

[1] Long Isl Univ, Dept Chem & Biochem, Brooklyn, NY 11201 USA

[2] Univ Maryland Baltimore Cty, Dept Chem & Biochem, Baltimore, MD 21250 USA

来源：

ORGANIC LETTERS | 2003年 / 5卷 / 14期

关键词：

D O I：

10.1021/ol030019h

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

graphic In contrast to 1,3-butadiene, the textbook example of "conjugation stabilization", G3(MP2) calculations yielding the enthalpy of hydrogenation Delta(hyd)H(298) of 1,3-butadiyne indicate that it is not stabilized by the conjugated configuration of its triple bonds. Differences between ethylenic and acetylenic T bonds are examined in the light of CAS-MCSCF calculations on 1,3-butadiene and 1,3-butadiyne.

引用

页码：2373 / 2375

页数：3

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