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Boron Nanowheels with Axles Containing Noble Gas Atoms: Viable Noble Gas Bound M©B10 − Clusters (M=Nb, Ta)

dc.contributor.authorPan S.
dc.contributor.authorKar S.
dc.contributor.authorSaha R.
dc.contributor.authorOsorio E.
dc.contributor.authorZarate X.
dc.contributor.authorZhao L.
dc.contributor.authorMerino G.
dc.contributor.authorChattaraj P.K.
dc.date.accessioned2020-09-02T22:25:19Z
dc.date.available2020-09-02T22:25:19Z
dc.date.issued2018
dc.identifier10.1002/chem.201705790
dc.identifier.citation24, 14, 3590-3598
dc.identifier.issn09476539
dc.identifier.urihttps://hdl.handle.net/20.500.12728/5736
dc.descriptionThe viability of noble gas axled boron nanowheels NgnM©B10 − (Ng=Ar–Rn; M=Nb, Ta; n=1, 2) is explored by ab initio computations. In the resulting Ng2–M complexes, the Ng-M-Ng nanorod passes through the center of the B10 − ring, providing them with an inverse sandwich-like structure. While in the singly Ng bound analogue, the Ng binding enthalpy Hb at 298 K ranges from 2.5 to 10.6 kcal mol−1, in doubly Ng bound cases it becomes very low for the Ng2M©B10 −→Ng+NgM©B10 − dissociation channel, except for the case of Rn, for which the corresponding Hb values are 3.4 (Nb) and 4.0 kcal mol−1 (Ta). For a given Ng, Ta has slightly higher Ng-binding ability than Nb. The corresponding free-energy changes indicate that these systems, particularly the Xe and Rn complexes, are good candidates for experimental realization in a low-temperature matrix. The Ng−M bonds were found to be covalent in nature, as reflected in their large Wiberg bond indices, formation of a 2c–2e σ orbital between Ng and M centers in natural bond orbital and adaptive natural density partitioning (AdNDP) analyses, and the short Ng−M distances. Energy decomposition analysis and a study on the natural orbitals for chemical valence show that the Ng−M contact is supported mainly by the orbital and electrostatic interactions, with almost equal contributions. Although both the Ng→M σ donation and Ng←M π backdonation play roles in the origin of orbital interaction, the former is significantly dominant over the latter. Further, AdNDP analysis indicates that the doubly aromatic character (both σ and π) in MB10 − clusters is not perturbed by the interaction with Ng atoms. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
dc.language.isoen
dc.publisherWiley-VCH Verlag
dc.subjectab initio calculations
dc.subjectboron
dc.subjectcluster compounds
dc.subjectnoble gases
dc.subjecttransition metals
dc.subjectBinding energy
dc.subjectBins
dc.subjectBoron
dc.subjectCalculations
dc.subjectChemical analysis
dc.subjectChemical bonds
dc.subjectFree energy
dc.subjectInclusions
dc.subjectInverse problems
dc.subjectNanorods
dc.subjectRadon
dc.subjectTemperature
dc.subjectTransition metals
dc.subjectAb initio calculations
dc.subjectAb initio computations
dc.subjectCluster compounds
dc.subjectDissociation channels
dc.subjectEnergy decomposition analysis
dc.subjectExperimental realizations
dc.subjectLow temperature matrices
dc.subjectSandwich-like structure
dc.subjectInert gases
dc.titleBoron Nanowheels with Axles Containing Noble Gas Atoms: Viable Noble Gas Bound M©B10 − Clusters (M=Nb, Ta)
dc.typeArticle


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