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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
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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paper201411 | حسین توکل


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