The interplay of theory and experiment in the study of phenylnitrene

被引：216

作者：

Borden, WT ^{[1
]}

Gritsan, NP

Hadad, CM

Karney, WL

Kemnitz, CR

Platz, MS

机构：

[1] Univ Washington, Dept Chem, Seattle, WA 98195 USA

[2] Novosibirsk State Univ, Inst Chem Kinet & Combust, Novosibirsk 630090, Russia

[3] Ohio State Univ, Dept Chem, Columbus, OH 43210 USA

[4] Univ San Francisco, Dept Chem, San Francisco, CA 94117 USA

[5] Calif State Univ Bakersfield, Dept Chem, Bakersfield, CA 93311 USA

来源：

ACCOUNTS OF CHEMICAL RESEARCH | 2000年 / 33卷 / 11期

关键词：

D O I：

10.1021/ar990030a

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The intra- and intermolecular chemistry of phenylnitrene (PhN), its singlet-triplet energy separation, and its electronic spectra are interpreted with the aid of ab initio molecular orbital theory. The key to understanding singlet PhN is the recognition that this species has an open-shell electronic structure, in contrast to the related species, phenylcarbene, which has a closed-shell electronic structure. The thermodynamics of nitrenes, benzazirines, dehydroazepines, aminyl radicals, and their hydrocarbon analogues are also discussed.

引用

页码：765 / 771

页数：7

共 76 条

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