Magic electron counts and bonding in tubular boranes

Balakrishnarajan, Musiri M. ; Hoffmann, Roald ; Pancharatna, Pattath D. ; Jemmis, Eluvathingal Devassy (2003) Magic electron counts and bonding in tubular boranes Inorganic Chemistry, 42 (15). pp. 4650-4659. ISSN 0020-1669

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Official URL: http://pubs.acs.org/doi/abs/10.1021/ic0262435

Related URL: http://dx.doi.org/10.1021/ic0262435

Abstract

Ring stacking in some closo-borane dianions and the hypothetical capped borane nanotubes, predicted to be stable earlier, is analyzed in a perturbation theoretic way. A "staggered" building up of rings to form nanotubes is explored for four- and five-membered BnHn rings. Arguments are given for the stacking of B5H5 rings being energetically more favorable than the stacking of B4H4 rings. Elongated B-B distances in the central rings are predicted for some nanotubes, and the necessity to optimize ring-cap bonding is found to be responsible for this elongation. This effect reaches a maximum in B17H172-; the insertion of additional rings will reduce this elongation. These closo-borane nanotubes obey Wade's n + 1 rule, but the traditional explanation based on a partitioning into radial/tangential molecular orbitals is wanting.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
ID Code:13505
Deposited On:12 Nov 2010 15:27
Last Modified:11 May 2012 11:11

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