Tetramer structure of a lithium thiocyanate complex in triethylamine

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.