Tetramer structure of a lithium thiocyanate complex in triethylamine
- Autores: Mikhailov G.P.1
-
Afiliações:
- Ufa State Aviation Technical University
- Edição: Volume 62, Nº 6 (2017)
- Páginas: 790-794
- Seção: Theoretical Inorganic Chemistry
- URL: https://journals.rcsi.science/0036-0236/article/view/167758
- DOI: https://doi.org/10.1134/S0036023617060158
- ID: 167758
Citar
Resumo
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.
Sobre autores
G. Mikhailov
Ufa State Aviation Technical University
Autor responsável pela correspondência
Email: gpmihailov@mail.ru
Rússia, Ufa, Bashkortostan, 450008
Arquivos suplementares
