Raman and infrared vibrational spectra, ab initio calculations and normal coordinate analyses for 1,2-dimethyltetrachlorodisilane and 1,2-dimethyltetrachlorodisilane-d(6)

被引:17
作者
Ernst, M
Schenzel, K
Jahn, A
Hassler, K
机构
[1] GRAZ UNIV TECHNOL,INST INORGAN CHEM,A-8010 GRAZ,AUSTRIA
[2] KARL FRANZENS UNIV GRAZ,INST THEORET CHEM,A-8010 GRAZ,AUSTRIA
[3] UNIV HALLE WITTENBERG,INST ANALYT CHEM,D-06120 HALLE,GERMANY
关键词
conformational isomerism; vibrational spectroscopy; ab initio calculation; normal coordinate analysis; silane;
D O I
10.1016/S0022-2860(97)00005-7
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 Raman spectra of CH3Cl2SiSiCl2CH3 and CD3Cl2SiSiCl2CD3 between 3000 and 30 cm(-1) have been recorded at various temperatures. The infrared spectra at ambient temperature were recorded from 3000 to 50 cm(-1). Both isotopomers exist as a mixture of gauche and anti rotamers at room temperature. The energy difference E-anti - E-gauche was determined from the Raman spectra as being - 0.9 +/- 0.2 kJ mol(-1) for CH3Cl2SiSiCl2CH3 and - 1.2 +/- 0.2 kJ mol(-1) for CD3Cl2SiSiCl2CD3. Assisted by ab initio calculations, the vibrational spectra have been assigned using C-2h symmetry for the anti rotamers and C-2 symmetry for the gauche rotamers. Scaled and unsealed harmonic frequencies and harmonic symmetry force constants have been reported for both rotamers, and normal coordinate analyses have been carried out. Potential energy distributions have been reported. (C) 1997 Elsevier Science B.V.
引用
收藏
页码:83 / 95
页数:13
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