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Electronic structure and conformational study of thiobiurets

  • V. C. Jyothi Bhasu
  • D. N. Sathyanarayana
  • C. C. Patel
Physical and Theoretical

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.

Keywords

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

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Copyright information

© Indian Academy of Sciences 1979

Authors and Affiliations

  • V. C. Jyothi Bhasu
    • 1
  • D. N. Sathyanarayana
    • 1
  • C. C. Patel
    • 1
  1. 1.Department of Inorganic and Physical ChemistryIndian Institute of ScienceBangalore

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