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Theoretical Study of the Reaction of $B_20H_{16}$ with MeCN: Closo/Closo to Closo/Nido Conversion

Shameema, Oottikkal and Pathak, Biswarup and Jemmis, Eluvathingal D (2008) Theoretical Study of the Reaction of $B_20H_{16}$ with MeCN: Closo/Closo to Closo/Nido Conversion. In: Inorganic Chemistry, 47 (10). pp. 4375-4382.

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We propose a mechanism for the cage-opening reaction of a four atoms shared closo/closo $B_{20}H_{16}$ (1) with MeCN to a face shared closo/nido macropolyhedron $B_{20}H_{16}(MeCN)_2$ (4) through a diamond-square-diamond rearrangement. Even though only one isomer of the product has been reported experimentally, our computational studies at the B3LYP/6-31G* level predict the possibility of the formation of the other isomers. Depending upon the position of the attack of the MeCN ligand on the polyhedral skeleton, different products are formed. The energetics of the reactions of $B_{20}H_{16}$ with $Me_2S$ and $H_2O$ are comparable.

Item Type: Journal Article
Publication: Inorganic Chemistry
Publisher: American Chemical Society
Additional Information: Copyright of this article belongs to American Chemical Society.
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 25 Jun 2008
Last Modified: 19 Sep 2010 04:46
URI: http://eprints.iisc.ac.in/id/eprint/14672

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