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CF 3 CFHO versus CH 3 CH 2 O: An ab Initio Molecular Orbital Study of Mechanisms of Decomposition and Reaction with O 2

โœ Scribed by Stevens, Jonathan E.; Jabo Khayat, Reem A.; Radkevich, Olga; Brown, Jessica

Book ID
126018968
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
179 KB
Volume
108
Category
Article
ISSN
1089-5639

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A Gaussian-2 ab initio study of isomeric
A Gaussian-2 ab initio study of isomeric CH3O2 and CH3O2+
โœ Yu-San Cheung; Wai-Kee Li ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 570 KB

By means of a geometry optimization at the MP2/6-3 lG(d) level, the CH302 radicals have been found to exist in five isomeric forms. In order of decreasing stabilities, they are: HO-CH-OH ( ) > 0-CH,-OH (2) > CH&-0 (3) > CH2-O-OH (4) > CHI OH-O (5). On the other hand, there are six CHpO$ isomers: HO-