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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 9, Number 3
March 20, 1988 

Correlation Between Cross Interaction Constant and Bond Length in the SN2 Transition State
Ikchoon Lee
A simple correlation between cross interaction constants ρij and bond lengths in the transition state was obtained ; it has been shown that ρij corresponds to force constant of activation, which in turn is related to bond length by Badger's rule involving only universal constants. A satisfactory correlation between 4-31G ab initio calculated values of bond length and force constant for C-X streching in the transition state of the methyl transfer reaction, X- + CH3X = XCH3 + X-, indicated that Badger's rule can be extended to bonds in the transition state. Independence of ρ ij values from the variable charge transmission of reaction centers has been demonstrated with nearly constant, experimentally determined |ρXY| values, and hence similar degree of bond formation, for various SN2 reactions.
179 - 182
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