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

被引:13
作者
Biswas, Biswajit [1 ]
Singh, Prashant Chandra [1 ]
机构
[1] Indian Assoc Cultivat Sci, Dept Spect, Kolkata 700032, India
关键词
HYDROGEN-BONDED COMPLEXES; NEUTRAL RARE-GAS; MATRIX-ISOLATION; AB-INITIO; INTERMOLECULAR COMPLEXES; CARBONYL SULFIDE; WATER; CHEMISTRY; HYDRIDES; HXECCH;
D O I
10.1039/c5cp04744g
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
收藏
页码:30632 / 30641
页数:10
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