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 Ruslan E. Asfin 10.1021/acs.jpca.8b10215.s001 https://acs.figshare.com/articles/journal_contribution/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/7960721 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 (CH<sub>3</sub>)–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. 2019-03-27 00:00:00 theory calculations Hydrogen-Bonded Complexes DEE complexation energy Gas Phase trifluoroacetic acid diethyl ether CH cyclic structure IR Spectra acetone perdeuterated isotopologues spectra TFA room temperature Diethyl Ether OH groups bond