Chemical Physics Letters, Vol.637, 77-82, 2015
Vibrational spectra and conformational analysis of desflurane. A cryosolution and ab initio study
The vibrational spectra of desflurane are studied with the help of FTIR cryospectroscopy in liquefied Kr at T similar to 120-1601< and Raman spectroscopy of pure liquid. Particular IR bands reveal qualitative temperature changes of conformational origin. Only two of the six stable conformers found in MP216-311++G(d,p) calculations contribute to the spectra. The calculated vibrational spectra reflect the basic features of experimental spectra. IR spectra of two component cryosolutions suggest weak complex formation between desflurane and methyl fluoride stabilized by 'blue shifting' H bonds. (C) 2015 Elsevier B.V. All rights reserved.