paper201411

A theoretical study of stabilities, reactivities and

bonding properties of XKrOH (X ¼ F, Cl, Br and I) as

potential new krypton compounds using coupled

cluster, MP2 and DFT calculations†

Hossein Tavakol,* Fahimeh Hassani and Akram Mollaei-Renani

RSC Adv., 2014, 4, 47540

Abstract

CCSD, CCSD(T), MP2, CAM-B3LYP and WB97XD calculations were employed to disclose the conceivable

existence of new noble gas molecules, XKrOH (X ¼ F, Cl, Br and I). The calculations were used to

present the optimized geometries, vibrational modes, molecular properties, thermodynamic and kinetic

stabilities and atomic descriptions of these molecules. IKrOH and BrKrOH molecules showed two X and

KrOH+ parts, while in FKrOH and ClKrOH, they could be presented as XKr+ and OH. Two

decomposition routes (two-body and three-body) were proposed, showing high exothermic reactions

especially for the two-body decomposition. However, their decomposition rate constants were small

and all molecules had high kinetic stabilities. Comparing relative stabilities and using heats of formations

and isodesmic reactions showed that the FKrOH and IKrOH were the most stable and the least stable

structures, respectively. Moreover, natural bond orbital (NBO) calculations were used to obtain atomic

charges, hybridizations and intermolecular interactions via second-order perturbation energies and the

bonding properties of XKrOH molecules were studied by atom in molecule (AIM) calculations. Both of

these calculations confirmed the nature of the ionic parts of the molecules and presented a clear picture

of their bonding properties. The reactivity parameters, as obtained from population analyses, also

showed that the reactivities were increased and stabilities were decreased from FKrOH to IKrOH.

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