Matrix-isolation and computational study of the HXeY⋯H2O complexes (Y = Cl, Br, and I)

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,...

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Bibliographic Details
Published in:The Journal of chemical physics 2014-01, Vol.140 (4), p.044323-044323
Main Authors: Tsuge, Masashi, Berski, Sławomir, Räsänen, Markku, Latajka, Zdzisław, Khriachtchev, Leonid
Format: Article
Language:English
Subjects:
Absorption spectra
Band theory
Banded structure
Boron - chemistry
Boron Compounds - chemistry
Chlorine - chemistry
Chlorine Compounds - chemistry
Hydrogen Bonding
Hydrogen bonds
Infrared absorption
Infrared Rays
Iodine - chemistry
Iodine Compounds - chemistry
Models, Chemical
Photochemical Processes
Physics
Planar structures
Spectroscopy, Fourier Transform Infrared
Water - chemistry
Xenon
Xenon - chemistry
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Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4862692