Relative stabilities of condensed face sharing mono- and di-carboranes: CB20H18 and C2B19H18+

Vidya, Kaipanchery and Jemmis, Eluvathingal D (2015) Relative stabilities of condensed face sharing mono- and di-carboranes: CB20H18 and C2B19H18+. In: JOURNAL OF ORGANOMETALLIC CHEMISTRY, 798 (1). pp. 91-98.

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Abstract

The relative energies of triangular face sharing condensed macro polyhedral carboranes: CB20H18 and C2B19H18+ derived from mono- and di-substitution of carbons in (4) B21H18- is calculated at B3LYP/6-31G* level. The relative energies, H center dot center dot center dot H non-bonding distances, NICS values, topological charge analysis and orbital overlap compatibility connotes the face sharing condensed macro polyhedral mono-carboranes, 8 (4-CB20H18) to be the lowest energy isomer. The di-carba- derivative, (36) 4,4'a-C2B19H18+ with carbons substituted in a different B-12 cage in (4) B21H18- in anti-fashion is the most stable isomer among 28 possibilities. This structure has less non-bonding H center dot center dot center dot H interaction and is in agreement with orbital-overlap compatibility, and these two have the pivotal role in deciding the stability of these clusters. An estimate of the inherent stability of these carboranes is made using near-isodesmic equations which show that CB20H18 (8) is in the realm of the possible. (C) 2015 Elsevier B.V. All rights reserved.

Item Type:	Journal Article
Publication:	JOURNAL OF ORGANOMETALLIC CHEMISTRY
Publisher:	ELSEVIER SCIENCE SA
Additional Information:	Copy right for this article belongs to the ELSEVIER SCIENCE SA, PO BOX 564, 1001 LAUSANNE, SWITZERLAND
Keywords:	Condensed macro polyhedral boranes; Carboranes; mno rule; Topological charge stabilization; Orbital-overlap compatibility; DFT
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	07 Jan 2016 07:48
Last Modified:	07 Jan 2016 07:48
URI:	http://eprints.iisc.ac.in/id/eprint/53046

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