Raman spectra, ab initio calculations, phase transitions and conformations of 1,3-disilabutane

摘要: Raman spectra of 1,3-disilabutane (SiH3CH2SiH2CH3) were recorded as a liquid at room temperature and 14 temperatures between 293 137 K. Spectra an amorphous annealed solid 78 K, very distinct changes occurred on crystallization. In the variable spectra, some bands changed in intensity interpreted terms conformational equilibria two possible conformers. Complete assignments made for all most stable conformer, anti. From three band pairs assigned to anti gauche conformers, enthalpy differences ΔH(gauche-anti) found be 1.3 kJ mol−1 1.7 kJ mol−1, using peak heights, more conformer was present crystal. A lower value 0 ± 0.3 kJ mol−1 obtained employing areas. Ab initio calculations RHF MP2 approximations DFT carried out pointing low energy form.