Mažų etanolio kompleksų žemos temperatūros argono matricoje konformacinė analizė

Anotacija

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.