Transition state geometries and the magnitudes of SN2 barriers. A theoretical study

Sason S. Shaik; H. Bernhard Schlegel; Saul Wolfe

doi:10.1039/C39880001322

Transition state geometries and the magnitudes of S_N2 barriers. A theoretical study

Sason S. Shaik^*
, H. Bernhard Schlegel
, Saul Wolfe

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

28 Scopus citations

Abstract

For S_N2 reactions of the type Y^- + MeX → YMe + X^-, there exist extended linear correlations between (i) the magnitude of the central barrier and the percentage elongation of the C-X bond in the transition state; (ii) the looseness of the transition state and the sum of the forward and reverse central barriers.

Original language	English
Pages (from-to)	1322-1323
Number of pages	2
Journal	Chemical Communications
Issue number	19
DOIs	https://doi.org/10.1039/C39880001322
State	Published - 1988
Externally published	Yes

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title = "Transition state geometries and the magnitudes of SN2 barriers. A theoretical study",

abstract = "For SN2 reactions of the type Y- + MeX → YMe + X-, there exist extended linear correlations between (i) the magnitude of the central barrier and the percentage elongation of the C-X bond in the transition state; (ii) the looseness of the transition state and the sum of the forward and reverse central barriers.",

author = "Shaik, \{Sason S.\} and Schlegel, \{H. Bernhard\} and Saul Wolfe",

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doi = "10.1039/C39880001322",

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AU - Schlegel, H. Bernhard

AU - Wolfe, Saul

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N2 - For SN2 reactions of the type Y- + MeX → YMe + X-, there exist extended linear correlations between (i) the magnitude of the central barrier and the percentage elongation of the C-X bond in the transition state; (ii) the looseness of the transition state and the sum of the forward and reverse central barriers.

AB - For SN2 reactions of the type Y- + MeX → YMe + X-, there exist extended linear correlations between (i) the magnitude of the central barrier and the percentage elongation of the C-X bond in the transition state; (ii) the looseness of the transition state and the sum of the forward and reverse central barriers.

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JO - Chemical Communications

JF - Chemical Communications

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Transition state geometries and the magnitudes of S_N2 barriers. A theoretical study

Abstract

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