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Electronic structure and conformational study of thiobiurets

Jyothi Bhasu, VC and Sathyanarayana , DN and Patel, CC (1979) Electronic structure and conformational study of thiobiurets. In: Proceedings of the Indian Academy of Sciences - Section A, 88 (2). pp. 91-100.

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Abstract

Quantum mechanical calculations at all valence complete neglect of differential overlap (CNDO/2) and self-consistent charge extend Huckel (SCC-EH) and the Pi electron Pariser-Parr-Pople with limited configuration interaction (PPP-LCI) levels of approximation have been accomplished for monothiobiuret and dithiobiuret. From the calculated results, a discussion of the electronic structure, photoelectron and electronic spectra and the conformational stability are given. The electronic and1H nmr spectra are also reported. A trans-cis-CONHCS-structure is found to be the stable conformation for monothiobiuret consistent with other evidences.

Item Type: Journal Article
Additional Information: Copy right of this article belongs to Indian Academy of Sciences.
Keywords: Monothiobiuret - dithiobiuret - CNDO/2 - SCC-EH - PPP-LCI - electronic structure - electronic spectra - conformation
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 29 Oct 2010 05:55
Last Modified: 29 Oct 2010 05:55
URI: http://eprints.iisc.ernet.in/id/eprint/33479

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