Enviar artigo por via de e-mail Quantum-Chemical Study of the Charge Transfer Mechanism in the MgTiF6–12MgCl2 System
- Autores: Kremenetsky V.1, Kuznetsov S.1
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Afiliações:
- Tananaev Institute of Chemistry and Technology of Rare Elements and Mineral Raw Materials
- Edição: Volume 2018, Nº 2 (2018)
- Páginas: 118-122
- Seção: Article
- URL: https://journals.rcsi.science/0036-0295/article/view/172247
- DOI: https://doi.org/10.1134/S0036029518020118
- ID: 172247
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Resumo
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.
Sobre autores
V. Kremenetsky
Tananaev Institute of Chemistry and Technology of Rare Elements and Mineral Raw Materials
Autor responsável pela correspondência
Email: kreme_vg@chemy.kolasc.net.ru
Rússia, Akademgorodok 26a, Apatity, Murmansk region, 184209
S. Kuznetsov
Tananaev Institute of Chemistry and Technology of Rare Elements and Mineral Raw Materials
Email: kreme_vg@chemy.kolasc.net.ru
Rússia, Akademgorodok 26a, Apatity, Murmansk region, 184209
