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Orbital Compatibility in the Condensation of Polyhedral Boranes

Shameema, Oottikkal and Jemmis, Eluvathingal D (2008) Orbital Compatibility in the Condensation of Polyhedral Boranes. In: Angewandte Chemie International Edition, 47 (30). pp. 5561-5564.

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The Wade n+1 rule$^{[1]}$ and the mno rule$^{[2]}$ describe the electronic requirements for the stability of polyhedral boranes (e.g., 1) and macropolyhedral boranes (e.g., 2 and 3), respectively (see Figure 1). Though useful in explaining and designing structures, electron-counting rules provide a yes or no answer; not all molecules having the stipulated numbers of electrons are equally stable. It is desirable to have a qualitative understanding, wherever possible, of the factors that control the relative stability of a family of molecules. We formulated the concept of compatibility of orbitals to explain the relative stability of polyhedral boranes, carboranes, and metallaboranes.$^{[3]}$ Herein we demonstrate that similar concepts can be used to determine the best combination of polyhedra for the formation of condensed macropolyhedral boranes.

Item Type: Journal Article
Publication: Angewandte Chemie International Edition
Publisher: John Wiley & Sons
Additional Information: Copyright of this article belongs to John Wiley & Sons.
Keywords: Boranes;cluster compounds;density functional calculations; orbital compatibility.
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 19 Aug 2008
Last Modified: 19 Sep 2010 04:49
URI: http://eprints.iisc.ac.in/id/eprint/15583

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