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Ab initio calculations on the reaction mechanism for the radical reaction CH3+ClO

โœ Scribed by Zhou, Xiaoguo; Li, Jiang; Zhao, Xin; Tian, Yuan; Zhang, Liming; Chen, Yang; Chen, Congxiang; Yu, Shuqin; Ma, Xingxiao

Book ID
115502031
Publisher
Royal Society of Chemistry
Year
2001
Tongue
English
Weight
124 KB
Volume
3
Category
Article
ISSN
1463-9076

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The OHโ€ข + CH3SH reaction: Support for an
The OHโ€ข + CH3SH reaction: Support for an addition-elimination mechanism from ab initio calculations
โœ Pedro L. Muiรฑo ๐Ÿ“‚ Article ๐Ÿ“… 2005 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 172 KB

## Abstract Several intermediates for the CH~3~SH + OH^โ€ข^ โ†’ CH~3~S^โ€ข^ + H~2~O reaction were identified using MP2(full) 6โ€311+g(2df,p) __ab initio__ calculations. An adduct, CH~3~S(H)OH^โ€ข^, I, with electronic energy 13.63 kJ mol^โˆ’1^ lower than the reactants, and a transition state, II^โ€ก^, located 5.