MNDO SCF-MO calculations of kinetic isotope effects for dehydrochlorination reactions of chloroalkanes

1 January 1981

journal article
research article
Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Chemical Communications

No. 18,p. 939-940
https://doi.org/10.1039/c39810000939

Abstract

Calculations of ¹H/²H, ¹²C/¹³C, and ³⁵Cl/³⁷Cl kinetic isotope effects using the MNDO SCF-MO method suggest that the transition states for the gas-phase dehydrochlorination of chloroalkanes differ significantly from some previously suggested models.

Keywords

SCF MO
MNDO
35CL/37CL
TRANSITION
12C/13C
1H/2H
KINETIC ISOTOPE

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