AB-INITIO STUDY ON THE STABILITY OF DIAMINOCARBENES

被引：139

作者：

HEINEMANN, C ^{[1
]}

THIEL, W ^{[1
]}

机构：

[1] UNIV ZURICH,INST ORGAN CHEM,CH-8057 ZURICH,SWITZERLAND

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 217卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(93)E1360-S

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：

Ab initio calculations at the SCF and correlated levels with triple-zeta doubly polarized basis sets are reported for several diaminocarbenes. Imidazol-2-ylidene, the prototype of the recently isolated stable carbenes, has a significantly higher singlet-triplet splitting than the saturated analogue imidazolin-2-ylidene, which is the origin of its greater thermodynamic stability towards dimerization. The investigated diaminocarbenes have barriers to 1,2-hydrogen shifts of more than 45 kcal/mol and are therefore kinetically stable in this respect.

引用

页码：11 / 16

页数：6

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