Spectroscopy and physics of atoms and molecules

The conformation equilibrium study in halothane – methyl fluoride system by the methods of IR cryospectroscopy and quantum chemistry

K. S. Rutkovskii, S. M. Melikova, V. S. Stasevich

Saint Petersburg State University, St. Petersburg, Russia

Abstract: IR absorption spectra of mixtures of the halothane (C$_2$HBrClF$_3$) and methyl fluoride (FCD$_3$) in liquefied krypton were obtained and analyzed. The band of the stretching vibration CH of halothane reveals noticeable high frequency shift and broadens perceptually at complex formation with methyl fluoride engaged. The complexation enthalpy formation has been evaluated in the series of temperature measurements. The ab initio calculations, performed with the help of GAUSSIAN 16 program, suggest the formation of several conformers, characterized by close spectroscopic parameters and complexation energy. The ab initio calculations are in line with the experimentally observed effects.

Keywords: IR spectra of cryosolutions, liquid Kr, halothane, methyl fluoride, hydrogen bond, ab initio calculations.

Received: 24.07.2024
Revised: 24.07.2024
Accepted: 29.07.2024

DOI: 10.61011/OS.2024.07.58894.6929-24

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