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THEORETICAL AB-INITIO STUDY OF THE REACTION OF CH3SH WITH OH RADICAL
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UNSPECIFIED (1995) THEORETICAL AB-INITIO STUDY OF THE REACTION OF CH3SH WITH OH RADICAL. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 91 (21). pp. 3783-3785. ISSN 0956-5000.
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Abstract
The title reaction has been studied using high-level ab initio methods. Mechanisms of both hydrogen abstraction from the sulfur atom by OH, and addition of OH to the sulfur atom in CH3SH have been studied. Using the additivity approximation, the results at the QCISD(T)(Full)/6-311 + G(2df,p) level are as follows:for the hydrogen abstraction, Delta H = -103.3 kJ mol(-1), and Delta H double dagger = -7.7 kJ mol(-1); for the reaction to form an adduct, Delta H = 6.0 kJ mol(-1) and Delta H double dagger = -1.3 kJ mol(-1). The implications of these results for the mechanism of the reaction are discussed.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
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Journal or Publication Title: | JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | ||||
Publisher: | ROYAL SOC CHEMISTRY | ||||
ISSN: | 0956-5000 | ||||
Official Date: | 7 November 1995 | ||||
Dates: |
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Volume: | 91 | ||||
Number: | 21 | ||||
Number of Pages: | 3 | ||||
Page Range: | pp. 3783-3785 | ||||
Publication Status: | Published |
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