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Conformation And C-N Rotational Barrier Of Dithiocarbamate Esters Nmr And Molecular-Orbital Studies

Gayathri Devi, KR and Manogaran, S and Sathyanarayana, DN (1981) Conformation And C-N Rotational Barrier Of Dithiocarbamate Esters Nmr And Molecular-Orbital Studies. In: Phosphorus, Sulfur, and Silicon and the Related Elements, 11 (1). 47 - 54.

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Abstract

The variable temperature proton and ambient temperature carbon-13 NMR spectra of S-methyl dithiocarbamate esters have been recorded. The results of the theoretical energy calculations (CNDO/2 and EHT types) together with the experimental data have been interpreted in terms of the molecular conformations. The barrier heights for the rotation about the thioamide C—N bond are calculated using the CNDO/2 method and the results are discussed in terms of the computed charge densities and bond orders.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Gordon Breach Sci Publ Ltd.
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 12 Jan 2010 10:49
Last Modified: 12 Jan 2010 10:49
URI: http://eprints.iisc.ernet.in/id/eprint/23386

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