title: Effect of hydration on the organo-noble gas molecule HKrCCH: role of krypton in the stabilization of hydrated HKrCCH complexes.
abstract: The effect of hydration on the fluorine free organo-noble gas compound HKrCCH and the role of krypton in the stabilization of the hydrated HKrCCH complexes have been investigated using the quantum chemical calculations on the HKrCCH-(H2O)n=1-6 clusters. Structure and energetics calculations show that water stabilizes HKrCCH through the π hydrogen bond in which the OH group of water interacts with the C[triple bond, length as m-dash]C group of HKrCCH. A maximum of four water molecules can directly interact with the C[triple bond, length as m-dash]C of HKrCCH and after that only inter-hydrogen bonding takes place between the water molecules indicating that the primary hydration shell contains four water molecules. Atom in molecule analysis depicts that π hydrogen bonded complexes of the hydrated HKrCCH are cyclic structures in which the OKr interaction cooperates in the formation of strong O-HC[triple bond, length as m-dash]C interaction. Structure, energetics and charge analysis clearly established that krypton plays an important role in the stabilization as well as the formation of the primary hydration shell of hydrated HKrCCH complexes.
authors.affiliation: Department of Spectroscopy, Indian Association for the Cultivation of Science, Kolkata, 700032, India. sppcs@iacs.res.in.
authors.forename: Biswajit
authors.initials: B
authors.lastname: Biswas
authors.affiliation: Department of Spectroscopy, Indian Association for the Cultivation of Science, Kolkata, 700032, India. sppcs@iacs.res.in.
authors.forename: Prashant Chandra
authors.initials: PC
authors.lastname: Singh
mesh_terms: D006860:Hydrogen Bonding; D007726:Krypton / Q000737:chemistry*; D005741:Noble Gases / Q000737:chemistry*; D011789:Quantum Theory; D014867:Water / Q000737:chemistry*
chemical_list: D005741:Noble Gases; D014867:Water; D007726:Krypton