| Literature DB >> 11087313 |
W T Borden1, N P Gritsan, C M Hadad, W L Karney, C R Kemnitz, M S Platz.
Abstract
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.Entities:
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Year: 2000 PMID： 11087313 DOI： 10.1021/ar990030a
Source DB: PubMed Journal: Acc Chem Res ISSN： 0001-4842 Impact factor: 22.384