Brindha Veerappan and Krishnamoorthy Bellie Sundaram Multiple Bonding Interactions in Dimeric Heterocloso- dodecaborates of Group-14 Elements – A Theoretical Study. Multiple Bonding Interactions in Dimeric Hetero-closo-dodecaborates of Group-14 Elements – A Theoretical Study.

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Abstract

Context The geometric and electronic structural futures of group-14 hetero-closo-dodecaborates such as monomers
[EB11H11]1-
, [EB11H11]2- and dimers [(EB11H11)2]2- [E = C, Si, Ge, Sn and Pb] is analyzed using density functional
theory (DFT) method. The structural feature such as metrical parameters and binding interactions are theoretically
studied. The dispersion correction method has been used to get more insight. The dispersion correction method
improves the metrical parameter of group-14 elements towards experimental parameters. The electronic structure of
the clusters has been studied using frontier molecular orbital analysis (FMO). It shows the group-14 elements
electronic contribution and possible electron delocalization between the cages to stabilize the dimeric clusters. The
thermochemistry from numerical frequency analysis suggests the plausible and synthetic viability of the dimeric
clusters. The spectroscopic studies (1H, 11B, 13C and 119Sn) elucidate the structures of the cluster with chemical shifts
(δ) of lower belt, upper belt and apical boron vertices. The global reactive descriptors and local descriptors are
calculated to analyze the philicity of the clusters. According to the descriptor analysis, an identification of reactive
sites with respect to an electrophilic and nucleophilic centers of the reactant has been reported

Item Type: Article
Uncontrolled Keywords: Heteroborate dimers, DFT, DFT-D3, group-14, Stannaborane, Icosahedral Borane
Divisions: PSG College of Arts and Science > Department of Chemistry
Depositing User: Mr Team Mosys
Date Deposited: 25 Feb 2025 10:41
Last Modified: 25 Feb 2025 10:41
URI: https://ir.psgcas.ac.in/id/eprint/2378

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