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Quantum-chemical investigation of the stability of radical-anions and the electron affinity of chlorine-substituted methanes and cyclopropanes

Research paper by V. I. Faustov, A. I. D'yachenko, O. M. Nefedov

Indexed on: 01 Sep '83Published on: 01 Sep '83Published in: Russian Chemical Bulletin



Abstract

The radical-anions of chloromethanes and 1-chloro- and 1,1-dichlorocyclopropanes were calculated by the MINDO/3 method with variation of all the independent degrees of freedom.The accumulation of chlorine atoms at one carbon atom leads to weakening of the C-Cl bond in the chloroalkane and to increase in the adiabatic electron affinity. The last effect predominates and leads to an increase in the strength of the C-Cl bond in the radical-anion with the accumulation of chlorine atoms.