Krishnamoorthy Bellie Sundaram (2026) Structural preferences and multiple bonding interactions in hetero-closo-dodecaborates of group-14 elements – A theoretical study. Structural preferences and multiple bonding interactions in hetero-closo-dodecaborates of group-14 elements – A theoretical study, 142. pp. 1-10. ISSN 1093-3263

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Abstract

The geometric and electronic structural features of group-14 hetero-closo-dodecaborates such as monomers
[HEB11H11]-, [EB11H11]2- [E =C (1a), Si (2a), Ge (3a), Sn (4a) and Pb (5a)] and dimers [(EB11H11)2]2- [E =C
(1), Si (2), Ge (3), Sn (4) and Pb (5)] analyzed using density functional theory (DFT) method at BP86/Def2-TZVP
level of theory. The structural features such as the geometry, metrical parameters and bonding interactions are
theoretically studied. The dispersion correction method has been used to get more insight which 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.
DFT (BP86/Def2-TZVP) calculations on the clusters confirm the thermal stability of the newly modelled dimeric
clusters (2–5) which could have diverse applications. The 13C, 1H, 29Si, and 11B nmr chemical shift values
computed at DFT (BP86/Def2-TZVP) level are highly useful in identifying and assigning the individual atoms of
the monomeric and dimeric clusters. From the global reactivity descriptors and local descriptors analysis, an
identification of reactive sites with respect to electrophilic and nucleophilic centers of the reactant has been
reported.

Item Type: Article
Uncontrolled Keywords: [EB11H11]2 [(EB11H11)2]2 DFT-D3 Group-14 Stanna-closo-dodecaborate
Divisions: PSG College of Arts and Science > Department of Chemistry
Depositing User: Dr. B Sivakumar
Date Deposited: 18 Jun 2026 09:45
Last Modified: 18 Jun 2026 09:45
URI: https://ir.psgcas.ac.in/id/eprint/2929

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