Biswas Biswajit, Singh Prashant Chandra
Department of Spectroscopy, Indian Association for the Cultivation of Science, Kolkata, 700032, India.
Phys Chem Chem Phys. 2015 Nov 11;17(45):30632-41. doi: 10.1039/c5cp04744g.
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.
利用对HKrCCH-(H₂O)ₙ（n = 1 - 6）团簇进行的量子化学计算，研究了水合作用对无氟有机稀有气体化合物HKrCCH的影响以及氪在水合HKrCCH配合物稳定化中的作用。结构和能量计算表明，水通过π氢键使HKrCCH稳定，其中水分子的OH基团与HKrCCH的C≡C基团相互作用。最多四个水分子可以直接与HKrCCH的C≡C相互作用，在此之后，水分子之间仅发生氢间键合，这表明初级水合壳层包含四个水分子。分子中的原子分析表明，水合HKrCCH的π氢键配合物是环状结构，其中OKr相互作用在形成强O-HC≡C相互作用中起协同作用。结构、能量和电荷分析清楚地表明，氪在水合HKrCCH配合物的稳定化以及初级水合壳层的形成中起着重要作用。
