THEORETICAL CALCULATION OF INTRAMOLECULAR REACTIONS IN METHYLPEROXYL AND ETHYLPEROXYL RADICALS

Authors
SHEN DL MOISE A PRITCHARD HO
Citation
Dl. Shen et al., THEORETICAL CALCULATION OF INTRAMOLECULAR REACTIONS IN METHYLPEROXYL AND ETHYLPEROXYL RADICALS, Journal of the Chemical Society. Faraday transactions, 91(10), 1995, pp. 1425-1430
Citations number
17
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical
Journal title
Journal of the Chemical Society. Faraday transactions → ACNP
ISSN journal
09565000
Volume
91
Issue
10
Year of publication
1995
Pages
1425 - 1430
Database
ISI
SICI code
0956-5000(1995)91:10<1425:TCOIRI>2.0.ZU;2-8
Abstract
Ab initio molecular orbital calculations on the intramolecular rearran gements of the methylperoxyl and ethylperoxyl radicals are reported, t ogether with transition-state structures and vibration frequencies for the ethylperoxyl reactions. Estimated equilibrium constants for the f ormation of two methylperoxyl isomers, CH(OH)(2) and CH2(OH)O, are als o reported.