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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 7, Number 6
BKCSDE 7(6)
June 20, 1986

Title	Intrinsic and Thermodynamic Effects on the Structure and Energy of the SN2 Transition State
Author	Ikchoon Lee, Heon Su Seo
Keywords
Abstract	Two contributions to the activation barrier of the SN2 reaction, intrinsic and thermodynamic, are discussed in connection with the predictive power of various rate-equilibrium relationships. It has been shown that the PES models can only give correct predictions of changes in structure and energy of the transition state if the activation barrier is dictated by the thermodynamic factor. We concluded that the identity and dissociative SN2 reactions are dominated by the intrinsic component while associative SN2 reactions are predominantly of thermodynamic controlled. Thus in the former cases, the PES models fail, whereas in the latter cases predictions based on the intrinsic factor, the quantum mechanical models, fail. Finally in a general case of equal contributions by thermodynamic and intrinsic factors, the SN2 reaction proceeds by a synchronous process with zero net charge on the reaction center, for which predictions of substituent effects will be the same as for the intrinsic control case.
Page	448 - 453
Full Text	PDF

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