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

Research output

Abstract

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 (OH) bands of the complexes with protiated and deuterated acetone notably differ from each other, whereas these (OH) bands are practically not affected by the deuteration of DEE. An assumption about the interaction of CH and OH groups in the (CH 3 )-CO···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.

Original languageEnglish
Pages (from-to)3285-3292
Number of pages8
JournalJournal of Physical Chemistry A
Volume123
Issue number15
DOIs
Publication statusPublished - 18 Apr 2019

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Trifluoroacetic Acid
diethyl ether
Acetone
Ether
acetone
Stretching
Hydrogen
ethers
Gases
methylidyne
vapor phases
vibration
acids
hydrogen
interactions
Complexation
Electronic properties
Density functional theory
Hydrogen bonds
fragments

Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

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title = "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",
abstract = "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 (OH) bands of the complexes with protiated and deuterated acetone notably differ from each other, whereas these (OH) bands are practically not affected by the deuteration of DEE. An assumption about the interaction of CH and OH groups in the (CH 3 )-CO···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.",
keywords = "ELECTRON-DENSITY PROPERTIES, CARBOXYLIC-ACIDS, INFRARED-SPECTRUM, BAND-SHAPE, DIMERS, DYNAMICS, SPECTROSCOPY, ASSOCIATION, DISSOCIATION, DIMERIZATION",
author = "Asfin, {Ruslan E.}",
year = "2019",
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doi = "10.1021/acs.jpca.8b10215",
language = "English",
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journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
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TY - JOUR

T1 - 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

AU - Asfin, Ruslan E.

PY - 2019/4/18

Y1 - 2019/4/18

N2 - 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 (OH) bands of the complexes with protiated and deuterated acetone notably differ from each other, whereas these (OH) bands are practically not affected by the deuteration of DEE. An assumption about the interaction of CH and OH groups in the (CH 3 )-CO···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.

AB - 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 (OH) bands of the complexes with protiated and deuterated acetone notably differ from each other, whereas these (OH) bands are practically not affected by the deuteration of DEE. An assumption about the interaction of CH and OH groups in the (CH 3 )-CO···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.

KW - ELECTRON-DENSITY PROPERTIES

KW - CARBOXYLIC-ACIDS

KW - INFRARED-SPECTRUM

KW - BAND-SHAPE

KW - DIMERS

KW - DYNAMICS

KW - SPECTROSCOPY

KW - ASSOCIATION

KW - DISSOCIATION

KW - DIMERIZATION

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U2 - 10.1021/acs.jpca.8b10215

DO - 10.1021/acs.jpca.8b10215

M3 - Article

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VL - 123

SP - 3285

EP - 3292

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 15

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