Quantum-chemical investigation of the electronic structure of chlorocyclopropanes and hydrogenolysis of C-Cl bonds in gem-dichlorocyclopropanes

Autor: Lebedev, V. L., Perminova, L. A., Abronin, I. A., Chernykh, S. P., Taber, A. M., Kalechits, I. V.
Zdroj: Russian Chemical Bulletin; September 1982, Vol. 31 Issue: 9 p1733-1736, 4p
Abstrakt: The electronic structure of cyclopropane, chloro- and gem-dichlorocyclopropane, and a number of their derivatives has been investigated by the CNDO/2 method. A nucleophilic mechanism for the hydrogenolysis of the C-Cl bonds in chlorocyclopropanes has been proposed on the basis of the results. The influence of the substituents in the cyclopropane ring on the course of the reaction has been investigated, and correlations between the charges on the atoms and the Hammett constants for the substituents have been obtained and discussed.
Databáze: Supplemental Index