The Interplay of Theory and Experiment in the Study of Phenylnitrene
- 10 August 2000
- journal article
- review article
- Published by American Chemical Society (ACS) in Accounts of Chemical Research
- Vol. 33 (11), 765-771
- https://doi.org/10.1021/ar990030a
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.Keywords
This publication has 49 references indexed in Scilit:
- Behavior of Si Photoelectrodes under High Level Injection Conditions. 2. Experimental Measurements and Digital Simulations of the Behavior of Quasi-Fermi Levels under Illumination and Applied BiasThe Journal of Physical Chemistry B, 1997
- The mechanism of photolysis of aromatic azidesRussian Chemical Reviews, 1992
- Electron affinity of O- and diabatic CaO(g) integer charge potential curvesJournal of the American Chemical Society, 1990
- Mixed-valence manganese(II)-manganese(III) complexes: models for the manganese site in the photosynthetic electron transport chainJournal of the American Chemical Society, 1985
- Intermolecular effects on intersystem crossing studied on the picosecond timescale: the solvent polarity effect on the rate of singlet-to-triplet intersystem crossing of diphenylcarbeneJournal of the American Chemical Society, 1984
- Chemical and physical properties of fluorenylidene: equilibration of the singlet and triplet carbenesJournal of the American Chemical Society, 1983
- Halogen abstraction studies. II. Free-radical abstraction of iodine from bridgehead iodidesJournal of the American Chemical Society, 1971
- Generation of methylenes from germinal diazides via excited nitrenesJournal of the American Chemical Society, 1967
- The Electron Paramagnetic Resonance of Phenylmethylene and Biphenylenemethylene; A Luminescent Reaction Associated With a Ground State Triplet MoleculeJournal of the American Chemical Society, 1962
- The E.P.R. of Ground State Triplet NitrenesJournal of the American Chemical Society, 1962