Отправить статью по E-mail Quantum-Chemical Study of the Charge Transfer Mechanism in the MgTiF6–12MgCl2 System
- Авторы: Kremenetsky V.1, Kuznetsov S.1
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Учреждения:
- Tananaev Institute of Chemistry and Technology of Rare Elements and Mineral Raw Materials
- Выпуск: Том 2018, № 2 (2018)
- Страницы: 118-122
- Раздел: Article
- URL: https://journals.rcsi.science/0036-0295/article/view/172247
- DOI: https://doi.org/10.1134/S0036029518020118
- ID: 172247
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Аннотация
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.
Об авторах
V. Kremenetsky
Tananaev Institute of Chemistry and Technology of Rare Elements and Mineral Raw Materials
Автор, ответственный за переписку.
Email: kreme_vg@chemy.kolasc.net.ru
Россия, 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
Россия, Akademgorodok 26a, Apatity, Murmansk region, 184209
