The Quest for Stable Borozene Core in Main-Group Capped Inverse Sandwich Complexes, (HE)2B6H62� (E=B, Al, Ga, In, and Tl)

Joshi, G and Jemmis, ED (2024) The Quest for Stable Borozene Core in Main-Group Capped Inverse Sandwich Complexes, (HE)2B6H62� (E=B, Al, Ga, In, and Tl). In: Chemistry - A European Journal, 30 (54).

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Abstract

The ubiquitous chemistry of benzene led us to explore ways to stabilise analogous borozene, by capping them with appropriate groups. The mismatch in overlap of ring-cap fragment molecular orbitals in (HB)2B6H62� is overcome by replacing the two BH caps with higher congeners of boron. We calculated the relative energies of all the polyhedral structural candidates for (HE)2B6H62� (E=Al�Tl) and found hexagonal bipyramid (HBP) to be more stable with Al�H caps. A global minimum search also gives HBP as the most stable structure for Al2B6H82�. The capped B6H6 ring in (HAl)2B6H62� has aromaticity comparable to that of benzene. © 2024 Chemistry Europe.

Item Type:	Journal Article
Publication:	Chemistry - A European Journal
Publisher:	John Wiley and Sons Inc
Additional Information:	The copyright for this article belongs to the publisher.
Keywords:	Boron compounds; Molecular orbitals, Borane; Borozene; Fragment molecular orbital; Global minimum; Hexagonal bipyramids; Hexagonal-bipyramidal; Main group; Relative energies; Sandwich complexes; Stable structures, Benzene, benzene; boron, article; controlled study; drug comparison; human
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	19 Oct 2024 06:58
Last Modified:	19 Oct 2024 06:58
URI:	http://eprints.iisc.ac.in/id/eprint/86481

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