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Theoretical study of the CH3SCH2OO and CH3SCH2O radicals

✍ Scribed by Michael L. McKee

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 461 KB
Volume: 231
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)01260-1

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✦ Synopsis

Ab initio calculations at the [QCISD(T)/6-31 +G(Zdf, p)]//MP2/6-31G(d) level have been applied to CH$CH200, a radical which is thought to be important in the atmospheric oxidation of dimethylsulfide. The geometries of CH3SCH200 and the related CI-ISSCH20 radical are similar to other organic radicals of formula RCH,OO and RCHzO (i.e. the SCH, group does not strongly affect the O2 binding energy or geometry). Isodesmic reactions have been used to calculate heats of formation at 298 K of 5.9 and 7.4 kcal/mol for CH3SCH200 and CH$CH20, respectively. In both radicals, the unpaired spin density resides on the terminal oxygen.

' Additivity approximation; the estimated level of theory is offset by brackets [ 121.

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