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Noble gas supported B3+ cluster: Formation of strong covalent noble gas-boron bonds

Author : Dr Sudip Pan

Year : 2016

Publisher : Royal Society of Chemistry

Source Title : RSC Advances

Document Type :

Abstract

The stability of noble gas (Ng) bound B3+ clusters is assessed via an in silico study, highlighting their structure and the nature of the Ng-B bonds. Ar to Rn atoms are found to form exceptionally strong bonds with B3+ having each Ng-B bond dissociation energy in the range of 15.1-34.8 kcal mol-1 in B3Ng3+ complexes with a gradual increase in moving from Ar to Rn. The computed thermochemical parameters like enthalpy and free energy changes for the Ng dissociation processes from B3Ng3+ also support the stability of Ar to Rn analogues for which the corresponding dissociation processes are endergonic in nature even at room temperature. The covalent nature of the Ng-B bonds is indicated by the localized natural Ng-B bond orbitals and high Wiberg bond indices (0.57-0.78) for Ng-B bonds. Electron density analysis also supports the covalency of these Ng-B bonds where the electron density is accumulated in between Ng and B centres. The orbital interaction energy is the main contributor (ca. 63.0-64.4%) of the total attraction energy in Ng-B bonds. Furthermore, the Ng-B bonding can be explained in terms of a donor-acceptor model where the Ng (HOMO) → B3Ng2+ (LUMO) σ-donation has the major contribution.