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Inorganics 2018, 6(3), 100; https://doi.org/10.3390/inorganics6030100

Computational Structures and SAPT Interaction Energies of HXeSH···H2Y (Y=O or S) Complexes

1
Department of Chemistry, University of Warsaw, Ul. Ludwika Pasteura 1, 02-093 Warsaw, Poland
2
Department of Physics, University of Warsaw, Ul. Ludwika Pasteura 5, 02-093 Warsaw, Poland
3
Department of Chemistry, University of Jyvaskyla, P.O. Box 35, 40014 Jyvaskyla, Finland
*
Authors to whom correspondence should be addressed.
Received: 14 August 2018 / Revised: 6 September 2018 / Accepted: 11 September 2018 / Published: 19 September 2018
(This article belongs to the Special Issue Novel Non-Covalent Interactions)
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Abstract

Ab initio calculations of the structures, vibrational spectra and supermolecular and symmetry-adapted perturbation theory (SAPT) interaction energies of the HXeOH and HXeSH complexes with H2O and H2S molecules are presented. Two minima already reported in the literature were reproduced and ten new ones were found together with some transition states. All complexes show blue shift in Xe–H stretching mode upon complexation. The computed spectra suggest that it should be possible to detect and distinguish the complexes experimentally. The structures where H2O or H2S is the proton-donor were found to be the most stable for all complex compositions. The SAPT analysis shows significant differences between the complexes with H2O and H2S indicating much larger dispersion and exchange contributions in the complexes with H2S. View Full-Text
Keywords: Ab initio; SAPT; interaction; complex; noble gas; non-covalent; hydrogen bond Ab initio; SAPT; interaction; complex; noble gas; non-covalent; hydrogen bond
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Cukras, J.; Skóra, G.; Jankowska, J.; Lundell, J. Computational Structures and SAPT Interaction Energies of HXeSH···H2Y (Y=O or S) Complexes. Inorganics 2018, 6, 100.

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