Effect of hydration on the organo-noble gas molecule HKrCCH: role of krypton in the stabilization of hydrated HKrCCH complexes

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 pi hydrogen bond in which the OH group of water interacts with the C C group of HKrCCH. A maximum of four water molecules can directly interact with the C 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 p hydrogen bonded complexes of the hydrated HKrCCH are cyclic structures in which the O center dot center dot center dot Kr interaction cooperates in the formation of strong O-H center dot center dot center dot C 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.