화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.120, No.25, 4338-4342, 2016
Conformational Equilibrium and Potential Energy Functions of the O-H Internal Rotation in the Axial and Equatorial Species of 1-Methylcyclohexanol
The rotational spectra of four conformers (At, Ag, Et, Eg) of the tertiary alcohol 1-methylcyclohexanol were assigned by pulsed jet Fourier transform microwave spectroscopy. The transitions of two gauche conformers Were split in two separated component lines, but it was not possible from the available measured transitions to accurately determine their vibrational Delta E0+0. ground-state splittings, respectively. In addition, the rotational spectra of the four OD deuterated isotopologues were measured and assigned. For the gauche species of this isotopologue we were able to determine the tunneling splittings, 6tEo+o-(Ag, OD) = 15.581(5) GHz and Delta E0+0(Eg, OD) = 18.17(3) GHz, respectively. From these splittings the inversion barriers for Ag and Eg were determined, by using a flexible model, to be B2(Ag) = 356(10) and B-2(Eg) = 320(10) cm(-1), respectively.