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 |
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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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