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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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|
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