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.

Combined Molecular Dynamics, Atoms in Molecules, and IR Studies of the Bulk Monofluoroethanol and Bulk Ethanol To Understand the Role of Organic Fluorine in the Hydrogen Bond Network

“…A (3, −1) bond critical point (BCP) with a positive Laplacian (∇ 2 ) indicates the presence of noncovalent interaction, whereas, the presence of a (3, + 1) ring critical point (RCP) shows that the corresponding structure is cyclic in nature. The values of topological parameters shown in Table S2 are in the range of acceptable values for the noncovalent interaction. − It can be clearly seen that the linear structures of alcohols have the (3, −1) BCP between the O–H···O intermolecular hydrogen bond whereas (3, +1) RCP is present along with (3, −1) BCP for the closed structure assert their cyclic nature. The hydrogen-bonded complexes of MFE shows the presence of (3, −1) BCP for the intermolecular O–H···O and O–H···F interactions confirming the presence of these hydrogen bonds in the linear MFE complexes.…”

Role of Hydrogen Bond in the Solvation Behavior of the Binary Mixtures Containing Fluorocarbon Alcohol Molecules and Chloroform: An Experimental and Theoretical Study

“…Further, to obtain deeper insights into the nature of interaction of CHCl 3 mixtures with alcohols, we have measured the IR spectra of the C−H stretching frequency of the CHCl 3 as the donor stretching frequency is very sensitive to hydrogen bonding environment and the results are depicted in Figures d and S4. The C−H stretching of CHCl 3 decreases with the increase in the amount of alcohol in ETH and MFE mixtures of CHCl 3 whereas; the change of C−H stretching of CHCl 3 in TFE‐CHCl 3 mixture is opposite and increases with the increase in the amount of alcohol.…”

Selective Noble Gas Inclusion in Pentagon-Dodecahedral X20-Cages

“…[21,22] The obtained structures were characterized as minima, transition states or saddle points of higher order by examining the vibrational frequencies (number of imaginary frequencies for the systems reported in the manuscript are listed in Tables S2-S4 ESI) together with the BSSE energies. Suitability of the used theory level has been reported elsewhere [24][25][26][27][28]. For comparison reasons, encapsulation capabilities of cages Pb 20 H 20 and Bi 20 were examined using APFD [29] functional and B3LYP [30][31][32] functional in combination with Grimme's dispersion correction with Becke-Johnson Damping [33] in both cases with def2-svp/svpfit functional for structure optimization.…”