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Magic Electron Counts and Bonding in Tubular Boranes

Publication Type : Journal Article

Source : Inorg. Chem

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Campus : Amritapuri

School : School of Physical Sciences

Department : Chemistry

Year : 2003

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.

Cite this Research Publication : Balakrishnarajan, M. M.; Hoffmann, R.; Pancharatna, P. D.; Jemmis, E. D. , Magic Electron Counts and Bonding in Tubular Boranes, Inorg. Chem. 2003.

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