Synchrotron-Based Fir Spectroscopy and Quantum Chemical Calculations Involving 2-Fluoroethanol

The far-infrared (FIR) spectrum of 2-fluoroethanol (2FE) has been recorded at the Canadian Light Source, revealing a number of vibrational bands with detailed rotational substructure. In this work, we report an analysis of the lowest wavenumber band at 151.7854 cm-1, which corresponds to C-C torsion of gauche 2FE. The resulting set of molecular parameters could be useful for its identification in various environments, such as interstellar molecular clouds. In order to gauge the potential importance of 2FE in this respect, we investigated computationally the ring opening reaction between HF and oxirane, which are known interstellar molecules. We find that a water-like environment lowers the activation barrier for this exothermic reaction in comparison to the gas phase, and speculate that 2FE could efficiently form during cosmic ray bombardment of icy interstellar grains.