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.
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