title: On the nature of unusual intensity changes in the infrared spectra of the enflurane···acetone complexes.
abstract: Recently, the blue-shifting hydrogen bonded complexes between enflurane and acetone have been investigated [W. Zierkiewicz, B. Czarnik-Matusewicz and D. Michalska, J. Phys. Chem. A, 2011, 115, 11362]. It has been shown that enflurane is a particularly interesting system due to its ability to form the blue-shifting C-H···O hydrogen bonded complexes accompanied by both a decrease and an increase of IR intensity of the corresponding ν(C-H) bands. In the current paper the origin of different intensity changes of the two C-H stretching vibrations in these complexes is elucidated based on solid quantitative grounds. The derivatives of the components of the dipole moment along the C-H stretching normal modes in the enflurane monomer and their changes upon complexation are discussed. Moreover, ten different exchange-correlation functionals were tested with regard to their performance in the prediction of IR intensity changes of the ν(C-H) stretching vibrations, in the title complexes.
authors.affiliation: Faculty of Chemistry, Wroclaw University of Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland. wiktor.zierkiewicz@pwr.wroc.pl
authors.forename: Wiktor
authors.initials: W
authors.lastname: Zierkiewicz
authors.forename: Robert
authors.initials: R
authors.lastname: Zaleśny
authors.forename: Pavel
authors.initials: P
authors.lastname: Hobza