Email this article Tetramer structure of a lithium thiocyanate complex in triethylamine
- Authors: Mikhailov G.P.1
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Affiliations:
- Ufa State Aviation Technical University
- Issue: Vol 62, No 6 (2017)
- Pages: 790-794
- Section: Theoretical Inorganic Chemistry
- URL: https://bakhtiniada.ru/0036-0236/article/view/167758
- DOI: https://doi.org/10.1134/S0036023617060158
- ID: 167758
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Abstract
The density functional theory B3LYP/6-31+G(d,p) method in the framework of the discrete-continuum model has been applied to study the tetramer structure of a lithium thiocyanate complex in triethylamine (Et3N) with the use of experimental and calculated manifestations of ion association in the vibrational spectrum of the anion. Analysis of topological characteristics of the electron density distribution at critical point (3,–1) of the [Li+NCS−]4 and [Li+NCS−]4Et3N complexes has been performed.
About the authors
G. P. Mikhailov
Ufa State Aviation Technical University
Author for correspondence.
Email: gpmihailov@mail.ru
Russian Federation, Ufa, Bashkortostan, 450008
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