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Kolekcje
Inne
Matrix-isolation and computational study of the HXeY…H2O complexes ( Y = Cl, Br, and I).
Autorzy
Rok wydania
2014
Czasopismo
Numer woluminu
140
Strony
044323/1-044323/10
DOI
10.1063/1.4862692
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
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.
Adres publiczny
http://dx.doi.org/10.1063/1.4862692
Strona internetowa wydawcy
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