Conformational Equilibrium and Potential Energy Functions of the O–H Internal Rotation in the Axial and Equatorial Species of 1-Methylcyclohexanol

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• 作者：Weixing Li ; Lorenzo Spada ; Luca Evangelisti ; Walther Caminati
• 刊名：Journal of Physical Chemistry A
• 出版年：2016
• 出版时间：June 30, 2016
• 年：2016
• 卷：120
• 期：25
• 页码：4338-4342
• 全文大小：301K
• 年卷期：0
• ISSN：1520-5215

文摘

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 ΔE_0+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, ΔE_0+0-(Ag, OD) = 15.581(5) GHz and ΔE_0+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 B₂(Eg) = 320(10) cm^–1, respectively.