MNDO study of vicinal dihydrides of $C_{70}$: interpretation of relative stability on the basis of electronic and molecular structures

Rathna, A and Chandrasekhar, Jayaraman (1993) MNDO study of vicinal dihydrides of $C_{70}$: interpretation of relative stability on the basis of electronic and molecular structures. In: Current Science, 65 (10). pp. 768-771.

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Abstract

The structures and stability of isomeric vicinal dihyrides of $C_{70}$ are computed at the MNDO level.Their predicted stability is interpreted by comparing their electronic and molecular structures with those of $C_{70}$. While the two most stable isomers correspond to those obtained by hydrogenating the two most electron-rich bonds in $C_{70}$, the variations in the relative stability of the other isomers do not strictly parallel the bond orders of the bonds being hydrogenated. Changes in angle strain and the extent of \pi reorganization accompanying hydrogen addition are suggested to control the relative stability of the $C_{70}H_2$ isomers.

Item Type:	Journal Article
Publication:	Current Science
Publisher:	Indian Academy of Sciences
Additional Information:	Copyright of this article belongs to Indian Academy of Sciences.
Department/Centre:	Division of Chemical Sciences > Organic Chemistry
Date Deposited:	10 Jul 2008
Last Modified:	19 Sep 2010 04:47
URI:	http://eprints.iisc.ac.in/id/eprint/14901

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