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    • Keywords


      Monothiobiuret; dithiobiuret; CNDO/2; SCC-EH; PPP-LCI; electronic structure; electronic spectra; conformation

    • 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.

    • Author Affiliations


      V C Jyothi Bhasu1 D N Sathyanarayana1 C C Patel1

      1. Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore - 560 012
    • Dates

  • Journal of Chemical Sciences | News

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