FTIR and Raman spectra of CH(D)FClCF2OCHF derivatives of enflurane. Experimental and ab initio study

Autor:	Bogusława Czarnik-Matusewicz, Maria Rospenk, Wouter A. Herrebout, K.S. Rutkowski, S.M. Melikova, E. Telkova
Rok vydání:	2015
Předmět:	Infrared Chemistry Physics Ab initio Analytical chemistry General Physics and Astronomy Infrared spectroscopy Potential energy symbols.namesake Ab initio quantum chemistry methods Potential energy surface symbols Physical and Theoretical Chemistry Raman spectroscopy Conformational isomerism
Zdroj:	Chemical physics
ISSN:	0301-0104
DOI:	10.1016/j.chemphys.2015.03.010
Popis:	The vibrational spectra of two H/D derivatives of enflurane are studied with the help of FTIR cryospectroscopy in liquefied Kr and Raman spectroscopy of pure liquid. The majority of fundamental bands are identified. Using MP2/6-311++G(df,pd) calculations the six local minima are found on the potential energy surface and ascribed to the most stable conformers of enflurane. The vibrational frequencies, infrared intensities, and Raman activities are found at the same level of theory. The potential energy distribution is calculated for the most stable conformer. Assignment of the vibrational bands registered is performed using the results of calculations of the frequencies with “anharm” option implemented in Gaussian. The model IR and Raman spectra built with the help of data of ab initio calculations reflect the basic features of experimental spectra. IR spectra of cryosolutions of enflurane and acetone in liquefied Kr suggest weak complex formation stabilized by “blue shifting” H bonds.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9a5b0e69b8cf6b6ed95d669e9b06c07f https://doi.org/10.1016/j.chemphys.2015.03.010 Zobrazit plný text záznamu Full Text from ScienceDirect