On the competition between weak OH?F and CH?F hydrogen bonds, in cooperation with CH?O contacts, in the difluoromethane – tert-butyl alcohol cluster

摘要

Graphical abstract Display Omitted Highlights ? 1:1 complex of tert-butyl alcohol with difluoromethane: one OH?F and two CH?O weak hydrogen bonds. ? Rotational spectrum and dynamics: a joint experimental-computational study. ? Which isomer(s)? A clear answer from the Potential Energy landscape. Abstract The 1:1 complex of tert-butyl alcohol with difluoromethane has been characterized by means of a joint experimental-computational investigation. Its rotational spectrum has been recorded by using a pulsed-jet Fourier-Transform microwave spectrometer. The experimental work has been guided and supported by accurate quantum-chemical calculations. In particular, the computed potential energy landscape pointed out the formation of three stable isomers. However, the very low interconversion barriers explain why only one isomer, showing one OH?F and two CH?O weak hydrogen bonds, has been experimentally characterized. The effect of the H→ tert-butyl-group substitution has been analyzed from the comparison to the difluoromethane-water adduct. ]]>