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Electronic energy levels of N-methyl derivatives of formamide and acetamide and their cation radicals

Kulkarni, GV and Rao, Muralikrishna A (1984) Electronic energy levels of N-methyl derivatives of formamide and acetamide and their cation radicals. In: Proceedings of Indian Academy of Sciences, Chemical Sciences, 93 (8). pp. 1377-1384.

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Abstract

Both INDO and STO-3G calculations of formamide, acetamide, their N-Me and N,N-di-Me derivatives, and their cation radicals were carried out. The STO-3G calculations do not predict n, $\pi$ energy level crossing in the formamide series; such a crossing is predicted in the acetamide series. Changes in the electron distribution in going from neutral amides to their cation radicals indicate a $\pi$ type MO as the HOMO in all cases except acetamide. Both MO calculations indicate a lengthening of the amide C:O bond and a slight shortening of the amide $C-N$ bond in going from the neutral to the cation radicals. The amide unit essentially retains its planarity after removal of the electron.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Indian Academy of Sciences.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 05 May 2008
Last Modified: 27 Aug 2008 13:21
URI: http://eprints.iisc.ernet.in/id/eprint/13836

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