Molecular structure and vibrational spectrum of [Mg((CH3)2SO)6](ClO4)2 studied by infrared and Raman spectroscopies and DFT computations

被引：22

作者：

Szostak, Elzbieta ^{[1
]}

Druzbicki, Kacper ^{[1
]}

Mikuli, Edward ^{[1
]}

机构：

[1] Jagiellonian Univ, Fac Chem, Dept Chem Phys, PL-30060 Krakow, Poland

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2010年 / 970卷 / 1-3期

关键词：

Hexadimethylsulphoxidemagnesium chlorate(VII); Vibrational spectroscopy (FT-IR and FT-RS); DFT; B3LYP/6-311++G(3df; p); Phase-change materials; PCM; PHASE POLYMORPHISM; DIMETHYL-SULFOXIDE; CRYSTAL; ENERGY; DIMETHYLSULFOXIDE; ION;

D O I：

10.1016/j.molstruc.2010.02.063

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The Fourier-transform Raman and infrared spectra were recorded in the solid state and interpreted by comparison with theoretical spectra derived from density functional theory (DFT) calculations. The [Mg((CH3)(2)SO)(6)](2+) cation equilibrium geometry under S-6 symmetry, harmonic vibrational frequencies and related infrared and Raman scattering intensities were determined using B3LYP/6-311++G(3df,p) level of theory. Very good agreement between the theoretical and the experimental spectra justify an appropriateness of the used approach. Analogous, additional calculations were performed separately for the ClO4- anion within T-d point group, at the same level of theory. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：139 / 146

页数：8

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