期刊
JOURNAL OF MOLECULAR SPECTROSCOPY
卷 337, 期 -, 页码 90-95出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jms.2017.04.001
关键词
Weak hydrogen bonds; Rotational spectroscopy; Quantum chemistry; DFT calculations; Non-covalent interactions
资金
- Italian MIUR (PRIN STAR: Spectroscopic and computational Techniques for Astrophysical and atmospheric Research)
- University of Bologna (RFO funds)
- Scuola Normale Superiore (funds for project COSMO: Combined experimental and computational spectroscopic modeling for astrochemical applications)
- COST CMTS-Action [CM1405]
- European Union's Seventh Framework Programme (FP) [ERC-2012-AdG-320951-DREAMS]
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 O-H center dot center dot center dot F and two C-H center dot center dot center dot 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. (C) 2017 Elsevier Inc. All rights reserved.
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