Quantum-Chemical Study of the Charge Transfer Mechanism in the MgTiF 6 –12MgCl 2  System

V. G. Kremenetsky; S. A. Kuznetsov

doi:10.1134/S0036029518020118

Quantum-Chemical Study of the Charge Transfer Mechanism in the MgTiF₆–12MgCl₂ System

Authors: Kremenetsky V.G.¹, Kuznetsov S.A.¹
Affiliations:
1. Tananaev Institute of Chemistry and Technology of Rare Elements and Mineral Raw Materials
Issue: Vol 2018, No 2 (2018)
Pages: 118-122
Section: Article
URL: https://journals.rcsi.science/0036-0295/article/view/172247
DOI: https://doi.org/10.1134/S0036029518020118
ID: 172247

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Abstract
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Abstract

A quantum-chemical analysis of frontier molecular orbitals is used to propose a mechanism for the electrochemical electron transfer in the model system MgTiF₆ + 12MgCl₂. The geometric structure of the transient state is shown not to be intermediate between the initial and final states of the system. The contraction of the Ti–F bonds during totally symmetrical vibrations is found to be the most probable version providing electron transfer to the system.

Keywords

molten salts, electrochemical charge transfer, quantum-chemical analysis, frontier orbitals

About the authors

V. G. Kremenetsky

Tananaev Institute of Chemistry and Technology of Rare Elements and Mineral Raw Materials

Author for correspondence.
Email: kreme_vg@chemy.kolasc.net.ru
Russian Federation, Akademgorodok 26a, Apatity, Murmansk region, 184209

S. A. Kuznetsov