Microwave, infrared and Raman spectra, adjusted r(0) structural parameters, conformational stability, and vibrational assignment of cyclopropylfluorosilane

作者：Panikar Savitha S; Guirgis Gamil A; Eddens Matthew T; Dukes Horace W; Conrad Andrew R; Tubergen Michael J; Gounev Todor K; Durig James R^*

来源：Chemical Physics, 2013, 415: 124-132.

DOI：10.1016/j.chemphys.2012.12.036

• Conformational stability
• r(0) Structural parameters
• Ab initio calculations
• Vibrational assignments
• Cyclopropylfluorosilane

FT-microwave, infrared spectra of gas and Raman spectra of liquid for cyclopropylfluorosilane, c-C3H5SiH2F have been recorded. 51 transitions for the Si-28, Si-29, and Si-30 isotopomers have been assigned for the gauche conformer. Enthalpy differences in xenon solution by variable temperature infrared spectra between the more stable gauche and lesser stable cis form gave 109 +/- 9 cm(-1). From the microwave rotational constants for the three isotopomers (Si-28, Si-29, Si-30) combined with structural parameters predicted from MP2(full)/6-311+G(d, p) calculations, adjusted r(0) structural parameters were obtained for the gauche conformer. The heavy atom distances (angstrom): Si-C-2 = 1.836(3); C-2-C-4 = 1.525(3); C-2-C-5 = 1.519(3); C-4-C-5 = 1.494(3); Si-F = 1.594(3) and angles (degrees): angle CSiF = 111.2(5); angle SiC2C4 = 117.5(5); angle SiC2C5 = 119.2(5). To support the vibrational assignments, MP2(full)/6-31G(d) calculations were carried out. Results are discussed and compared to the corresponding properties of some similar molecules.

• 出版日期2013-3-29