Computational prediction of a ground-state triplet arylnitrenium ion and a possible ground-state triplet silylene

被引：38

作者：

Cramer, CJ

Falvey, DE

机构：

[1] UNIV MINNESOTA,DEPT CHEM,MINNEAPOLIS,MN 55455

[2] UNIV MINNESOTA,INST SUPERCOMP,MINNEAPOLIS,MN 55455

[3] UNIV MARYLAND,DEPT CHEM & BIOCHEM,COLLEGE PK,MD 20742

来源：

TETRAHEDRON LETTERS | 1997年 / 38卷 / 09期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0040-4039(97)00126-3

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Density functional calculations predict that bis-(2,6-di-t-butyl)phenylnitrenium has a triplet ground state and that the corresponding silylene has essentially degenerate singlet and triplet states. The steric hulk of the aryl ligand strongly destabilizes the singlets in each case relative to the triplets; the latter can more readily accommodate large valence angles at the nitrogen or silicon atom. (C) 1997 Elsevier Science Ltd.

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页码：1515 / 1518

页数：4

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