IR Spectra of Hydrogen-Bonded Complexes of Trifluoroacetic Acid with Acetone and Diethyl Ether in the Gas Phase. Interaction between CH and OH Stretching Vibrations

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2019-04, Vol.123 (15), p.3285-3292
• Main Author: Asfin, Ruslan E
• Format: Article
• Language: English
• ISSN: 1089-5639; 1520-5215
• DOI: 10.1021/acs.jpca.8b10215

The spectra of complexes of trifluoroacetic acid (TFA) with acetone and diethyl ether (DEE) and their perdeuterated isotopologues were extracted from the spectra of the mixture of the compounds recorded at room temperature. The ν­(OH) bands of the complexes with protiated and deuterated acetone notably differ from each other, whereas these ν­(OH) bands are practically not affected by the deuteration of DEE. An assumption about the interaction of CH and OH groups in the (CH3)–CO···HO fragment is made. According to density functional theory calculations, complexes of TFA with both acetone and DEE have a cyclic structure with one strong O···HO hydrogen bond and one weak CH···O bond. The structural, spectroscopic, and electronic properties indicate an essential role of weak bonds in the total complexation energy of the systems studied.