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A Gaussian-2 ab initio study of [C2H5S]+ ions: III. H2 and CH4 eliminations from CH3CHSH+ and CH3SCH2+

✍ Scribed by S.-W. Chiu; K.-C. Lau; W.-K. Li; N.L. Ma; Y.-S. Cheung; C.Y. Ng

Book ID
114143635
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
475 KB
Volume
490
Category
Article
ISSN
0166-1280

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A Gaussian-2 ab initio study of isomeric
A Gaussian-2 ab initio study of isomeric CH3O2 and CH3O2+
✍ Yu-San Cheung; Wai-Kee Li πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 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-