title: Matrix-isolation and computational study of the HXeY⋯H2O complexes (Y = Cl, Br, and I).
abstract: The HXeY⋯H2O complexes (Y = Cl, Br, and I) are studied theoretically and experimentally. The calculations at the CCSD(T)/def2-TZVPPD level of theory predict two stable structures for Y = Cl and Br and one structure for Y = I, with interaction energies up to about -7 kcal mol(-1). In the experiments, we have identified several infrared absorption bands originating from the H-Xe stretching mode of these complexes in a xenon matrix. The monomer-to-complex frequency shifts of this mode are up to +82 cm(-1) (Y = Cl), +101 cm(-1) (Y = Br), and +138 cm(-1) (Y = I), i.e., the shift is smaller for more strongly bound molecules. Based on the agreement of the experimental and theoretical results, the observed bands are assigned to the most stable planar structure with an O-H⋯Y-Xe hydrogen bond.
authors: Department of Chemistry, University of Helsinki, P.O. Box 55, FI-00014 Helsinki, Finland.
authors: Masashi
authors: M
authors: Tsuge
authors: Faculty of Chemistry, University of Wroclaw, 14, F. Joliot-Curie Str., 50-383 Wroclaw, Poland.
authors: Sławomir
authors: S
authors: Berski
authors: Department of Chemistry, University of Helsinki, P.O. Box 55, FI-00014 Helsinki, Finland.
authors: Markku
authors: M
authors: Räsänen
authors: Faculty of Chemistry, University of Wroclaw, 14, F. Joliot-Curie Str., 50-383 Wroclaw, Poland.
authors: Zdzisław
authors: Z
authors: Latajka
authors: Department of Chemistry, University of Helsinki, P.O. Box 55, FI-00014 Helsinki, Finland.
authors: Leonid
authors: L
authors: Khriachtchev
mesh_terms: D001895:Boron / Q000737:chemistry; D001896:Boron Compounds / Q000737:chemistry*; D002713:Chlorine / Q000737:chemistry; D017606:Chlorine Compounds / Q000737:chemistry*; D006860:Hydrogen Bonding; D007259:Infrared Rays; D007455:Iodine / Q000737:chemistry; D017613:Iodine Compounds / Q000737:chemistry*; D008956:Models, Chemical; D055668:Photochemical Processes; D017550:Spectroscopy, Fourier Transform Infrared; D014867:Water / Q000737:chemistry*; D014978:Xenon / Q000737:chemistry*
chemical_list: D001896:Boron Compounds; D017606:Chlorine Compounds; D017613:Iodine Compounds; D014867:Water; D014978:Xenon; D002713:Chlorine; D007455:Iodine; D001895:Boron