Theoretical study on the identity ion pair SN2 reactions of LiX with CH3SX (X=Cl, Br, and I): structure, mechanism, and potential energy surface.

Theoretical study on the identity ion pair SN2 reactions of LiX with CH3SX (X=Cl, Br, and I): structure, mechanism, and potential energy surface. Research Abstract Details 

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Theoretical study on the identity ion pair SN2 reactions of LiX with CH3SX (X=Cl, Br, and I): structure, mechanism, and potential energy surface. Abstract Text:

Yi Ren,Jing-Gang Gai,Yan Xiong,Kuo-Hsing Lee,San-Yan Chu,

Three archetypal ion pair nucleophilic substitution reactions at the methylsulfenyl sulfur atom LiX+CH3SX-->XSCH3+LiX (X=Cl, Br, and I) are investigated by the modified Gaussian-2 theory. Including lithium cation in the anionic models makes the ion pair reactions proceed along an SN2 mechanism, contrary to the addition-elimination pathway occurring in the corresponding anionic nucleophilic substitution reactions X-+CH3SX-->XSCH3+X-. Two reaction pathways for the ion pair SN2 reactions at sulfur, inversion and retention, are proposed. Results indicate the inversion pathway is favorable for all the halogens. Comparison of the transition structures and energetics for the ion pair SN2 at sulfur with the potential competition ion pair SN2 reactions at carbon LiX+CH3SX-->XCH3+LiXS shows that the SN2 reactions at carbon are not favorable from the viewpoints of kinetics and thermodynamics.

Theoretical study on the identity ion pair SN2 reactions of LiX with CH3SX (X=Cl, Br, and I): structure, mechanism, and potential energy surface. Publishing Authors By Initials

Y Ren,JG Gai,Y Xiong,KH Lee,SY Chu,

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Theoretical study on the identity ion pair SN2 reactions of LiX with CH3SX (X=Cl, Br, and I): structure, mechanism, and potential energy surface. Journal Published:

PUBLICATION TYPE: Research Support, Non-U.S. Gov

Journal: The journal of physical chemistry. A

VOLUME: 111

Page Numbers: 6615-21

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ISSN: 1089-5639

DAY: 22

MONTH: 03

YEAR: 2007

Theoretical study on the identity ion pair SN2 reactions of LiX with CH3SX (X=Cl, Br, and I): structure, mechanism, and potential energy surface. Information

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LANGUAGE: eng

NlmUniqueID: 9890903

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Grant and Affiliation Information for Theoretical study on the identity ion pair SN2 reactions of LiX with CH3SX (X=Cl, Br, and I): structure, mechanism, and potential energy surface.

AFFILIATION: College of Chemistry, Sichuan University, Chengdu, 610064, People's Republic of China.

Country: United States

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MEDLINETA: J Phys Chem A

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