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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/088/02/0091-0100

    • 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

       
      Published
      April 1979
      Manuscript received
      31 May 1978
      Manuscript revised
      19 March 1979

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