Infrared and Raman spectra, conformations and ab initio calculations of 1,1,1-trifluoropropyl TRIFLUOROSILANE (cas 13465-71-9)

Add time:08/12/2019    Source:sciencedirect.com

The infrared spectra of 1,1,1-trifluoropropyl trifluorosilane were recorded in the vapour, amorphous and crystalline solid phases in the range 4000–50 cm−1. Additional MIR spectra of the compound isolated in argon and nitrogen matrices at 5 K before and after annealing to temperatures in the range 15–35 K were obtained. Raman spectra of the liquid were recorded at various temperatures between 298 and 163 K. Spectra of the amorphous solid on a copper finger were recorded and spectra of crystalline solids cooled by different techniques were obtained. The spectra showed the existence of two conformers – anti and gauche – present in the vapour and in the liquid. Approximately five Raman bands present in the fluid phases vanished upon crystallization, but only small changes occurred in the corresponding infrared spectra. From intensity variations with temperature in the Raman spectra of the liquid, the enthalpy difference was determined to be ΔH(gauche-anti)=3.2 kJ mol−1.Ab initio calculations were performed using the Gaussian 94 program with the HF/6-311G* basis set and gave optimized geometries, infrared and Raman intensities and scaled vibrational frequencies for the anti and gauche conformers. The conformational energy was calculated to be 5.3 kJ mol−1 with anti being the low energy conformer.

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