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CONFORMATIONAL ANALYSIS OF SMALL ETHANOL CLUSTERS TRAPPED IN A LOW-TEMPERATURE ARGON MATRIX.

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Title: CONFORMATIONAL ANALYSIS OF SMALL ETHANOL CLUSTERS TRAPPED IN A LOW-TEMPERATURE ARGON MATRIX.
Alternate Title: MAŽŲ ETANOLIO KLASTERIŲ ŽEMOS TEMPERATŪROS ARGONO MATRICOJE KONFORMACINĖ ANALIZĖ.
Authors: Doroshenko, I.1,2 dori11@knu.ua, Nekboev, A.3, Kuyliev, B.3
Source: Lithuanian Journal of Physics. 2026, Vol. 66 Issue 1, p1-7. 7p.
Subjects: Conformational analysis, Molecular clusters, Matrix isolation, Hydrogen bonding, Matrix isolation spectroscopy, Ab-initio calculations, Fourier transform infrared spectroscopy
Abstract: This work presents a conformational analysis of ethanol molecules and their clusters isolated in a low-temperature argon matrix using FTIR spectroscopy and quantum-chemical calculations. Optimal geometry, energy parameters and vibrational frequencies for trans and gauche conformations of ethanol, as well as for various possible combinations of conformers in dimers, trimers and tetramers, were calculated. Temperature-dependent FTIR spectra reveal distinct bands corresponding to the O–H stretching vibrations of both conformers. As the matrix temperature increases from 20 to 50 K, ethanol monomers progressively form hydrogen-bonded clusters. Quantum-chemical modelling confirms the presence of all theoretically predicted cluster configurations in the matrix at temperatures about 40 K. [ABSTRACT FROM AUTHOR]
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Abstract:This work presents a conformational analysis of ethanol molecules and their clusters isolated in a low-temperature argon matrix using FTIR spectroscopy and quantum-chemical calculations. Optimal geometry, energy parameters and vibrational frequencies for trans and gauche conformations of ethanol, as well as for various possible combinations of conformers in dimers, trimers and tetramers, were calculated. Temperature-dependent FTIR spectra reveal distinct bands corresponding to the O–H stretching vibrations of both conformers. As the matrix temperature increases from 20 to 50 K, ethanol monomers progressively form hydrogen-bonded clusters. Quantum-chemical modelling confirms the presence of all theoretically predicted cluster configurations in the matrix at temperatures about 40 K. [ABSTRACT FROM AUTHOR]
ISSN:16488504
DOI:10.3952/physics.2026.66.1.1