Calculation of Vibrational Spectra for Coordinated Thiocyanate Ion in Acetonitrile

被引：1
|
作者：
Mikhailov, G. P. [1 ]
机构：
[1] Ufa State Aviat Tech Univ, 12 K Marx Str, Ufa 450000, Russia
来源：
Journal of Applied Spectroscopy | 2016年 / 83卷 / 03期
关键词：
thiocyanate ion; acetonitrile; vibrational spectrum; density functional theory; ionic complexes; APROTIC-SOLVENTS; ASSOCIATION; SOLVATION; ISOTHIOCYANATE; LITHIUM; ALKALI; DIMETHYLTHIOFORMAMIDE; DIMETHYLFORMAMIDE; SPECTROSCOPY; METAL;
D O I：
10.1007/s10812-016-0305-2
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
摘要：
The impact of the association of lithium cation with NCS- ion in acetonitrile on the vibrational spectrum was studied by the density-functional method in the B3LYP/6-31+G(d,p) approximation. The best agreement between experimental and calculated ionic association data was achieved taking into account the nonspecific solvation, oversolvation, and solubility of ionic complexes within the discrete-continuum model. The microstructures of the thiocyanate ion in a contact ion pair with lithium cation and ion-pair dimer and trimer in acetonitrile were established.
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页码：339 / 343
页数：5
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