4 years ago

Interactions between Ketones and Alcohols: Rotational Spectrum and Internal Dynamics of the Acetone–Ethanol Complex

Interactions between Ketones and Alcohols: Rotational Spectrum and Internal Dynamics of the Acetone–Ethanol Complex
Laura B. Favero, Gang Feng, Qian Gou, Cristóbal Pérez, Luca Evangelisti, Walther Caminati
The rotational spectra of two isotopologues of the 1:1 complex formed between acetone and ethanol have been recorded and analyzed by using Fourier-transform microwave spectroscopy. One rotamer was detected, in which ethanol adopts the gauche form. The two subunits are linked by a conventional O−H⋅⋅⋅O and a weak C−H⋅⋅⋅O hydrogen bond, forming a six-membered ring. Each rotational transition is split into five component lines due to the internal rotations of two nonequivalent acetone methyl groups. The V3 barriers to internal rotation of the two CH3 tops of acetone were determined to be 252(4) and 220(1) cm−1, which are noticeably lower than the value for the monomer (266 cm−1). Going for a spin: The rotational transitions of the hydrogen bonded acetone–ethanol complex are split into five components due to the nonequivalent nature of the methyl tops of acetone in the complex. The hydrogen bonding between acetone and ethanol leads to a noticeable decrease in the V3 barriers to internal rotation of the methyl groups in the acetone–ethanol complex compared with in acetone itself (see figure).

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/chem.201702090

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