Brindha Veerappan and 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: 109214.

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Abstract

The geometric and electronic structural features of group-14 hetero-closo-dodecaborates such as monomers
[HEB H ] , [EB H ] [E=C (1a), Si (2a), Ge (3a), Sn (4a) and Pb (5a)] and dimers [(EB H ) ] [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 C, H, Si, and B 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: [EB H ] ; [(EB H ) ] ; DFT-D3; Group-14; Stanna-closo-dodecaborate
Divisions: PSG College of Arts and Science > Department of Chemistry
Depositing User: Dr. B Sivakumar
Date Deposited: 13 Mar 2026 03:50
Last Modified: 13 Mar 2026 03:50
URI: https://ir.psgcas.ac.in/id/eprint/2700

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