Experimental (Raman and IR) and computational (DFT) studies of the cyclohexyltrifluorosilane

Abstract

This study presents an experimental (Raman and IR spectroscopy) and computational (DFT) investigation of cyclohexyltrifluorosilane to identify its stable conformers and assign its experimental vibrational spectral bands. Computational analysis confirmed the existence of two stable chair conformers: chair equatorial (most stable) and chair axial. The potential energy difference between these conformers was found to be 6.3 kJ/mol, and the interconversion barrier was determined to be too high to overcome it at matrix experiments conditions. To provide a complete assignment of the compound’s vibrational spectral bands, experimental data from ATR-FTIR, Raman, and matrix isolation IR spectroscopy were used in conjunction with DFT calculations. The experimental results confirm the existence of only one conformer in the chair equatorial configuration.