Rotational spectra of singly substituted rare isotopologues of two conformers of 3,3,3-trifluoropropanol

Abstract

The conformational distribution and the associated conformational conversion paths of 3,3,3-trifluoropropanol (TFP) were explored experimentally and theoretically using jet-cooled chirped pulse and cavity Fourier transform microwave spectroscopy in tandem with quantum chemical calculations. Rotational spectra of two TFP conformers, as well as their singly substituted ¹³C, ¹⁸O, and OD isotopologues, were measured and analyzed. The semi-experimental equilibrium rotational constants of the two conformers were also extracted for all isotopologues using the anharmonic calculations and used to obtain the semi-experimental equilibrium geometries.