V. G. Kremenetsky, S. A. Kuznetsov
On the basis of quantum-chemical analysis of frontier molecular orbitals, the mechanism of electrochemical electron transfer in the model system MgTiF6 + 12MgCl2 is proposed. It is shown that the geometric structure of the transition state is not intermediate between the initial and final states of the system. The most probable option, providing the possibility of electron transfer to the system, is the phase of contraction of Ti–F bonds during the fully symmetrical oscillation.
molten salts, electrochemical charge transfer, quantum-chemical analysis, frontier orbitals