title: Vibrational dynamics of the salicylideneaniline molecule in the solid phase and the confined state.
abstract: The salicylideneaniline (SA) molecule, both in the solid phase and sorbed in silicalite-1 zeolite, was studied by a large palette of vibrational spectroscopic methods (INS, Raman, and infrared) and by computational techniques. The comparison of the experimental and calculated spectra unambiguously indicates that the molecule is present in the cis-enol form in both phases. The results of the study allowed the proposal of a complete assignment of the vibrational spectrum of the SA molecule. The analysis of peak positions in the Raman and INS spectra of the molecule in the solid and sorbed states, and of the corresponding vibrational modes, shows that the confinement by the zeolite mostly affects those modes whose vibrational amplitude is localized on atoms of the phenol ring. This finding suggests that the molecule sits in the zeolite void such that the phenol ring is affected by the sorption to a greater extent than the benzene one. This assumption is corroborated by results of molecular modeling that shows the most energetically preferred position of the molecule in the straight channel of the zeolite framework with the phenol ring lying between two channel intersections, whereas the benzene ring is situated in the intersection.
authors.affiliation: Laboratoire de Spectrochimie Infrarouge et Raman, UMR 8516 CNRS et Université Lille 1 - Sciences et Technologies, 59655 Villeneuve d'Ascq, France. Konstantin.Smirnov@univ-lille1.fr.
authors.forename: Matthieu
authors.initials: M
authors.lastname: Hureau
authors.forename: Konstantin S
authors.initials: KS
authors.lastname: Smirnov
authors.forename: Alain
authors.initials: A
authors.lastname: Moissette
authors.forename: Hervé
authors.initials: H
authors.lastname: Jobic