An experimental and theoretical vibrational study of 3,3,6,6-tetramethyl-1,2,4,5-tetrathiane

被引：1
|
作者：
Coronel, A. C. [1 ]
Zinczuk, J. [2 ]
Fernandez, L. E. [3 ]
Varetti, E. L. [4 ]
机构：
[1] Univ Nacl Tucuman, Inst Quim Organ, Fac Bioquim Quim & Farm, RA-4000 San Miguel De Tucuman, Argentina
[2] Univ Nacl Rosario, Inst Quim Rosario IQUIR, Fac Ciencias Bioquim & Farmaceut, CONICET UNR, RA-2000 Rosario, Santa Fe, Argentina
[3] Univ Nacl Tucuman, Fac Bioquim Quim & Farm, Inst Quim Fis, RA-4000 San Miguel De Tucuman, Argentina
[4] Univ Nacl La Plata, Fac Ciencias Exactas, Ctr Quim Inorgan CEQUINOR, CONICET UNLP, RA-1900 La Plata, Buenos Aires, Argentina
来源：
VIBRATIONAL SPECTROSCOPY | 2015年 / 81卷
关键词：
Tetramethyl tetrathiane; Infrared and Raman spectra; Force constants; Structure; DFT calculation; GAS-PHASE STRUCTURE; CONFORMATIONAL-ANALYSIS; FORCE-FIELDS; AB-INITIO; SPECTRA; DENSITY;
D O I：
10.1016/j.vibspec.2015.09.006
中图分类号：
O65 [分析化学];
学科分类号：
070302 ; 081704 ;
摘要：
3,3,6,6-tetrametyl-1,2,4,5-tetrathiane, [(CH3)(2)CS2](2), was prepared and the corresponding infrared and Raman spectra were measured. The observed bands were assigned to the different normal modes of vibration after a DFT calculation of the molecular vibrational properties. The experimental vibrational data and the corresponding assignments were subsequently used as a basis for the definition of a scaled quantum mechanics (SQM) force field for the studied molecule. A comparison of force constants and geometrical parameters was made with related molecules. (C) 2015 Elsevier B.V. All rights reserved.
引用
收藏
页码：40 / 45
页数：6
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