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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/114/03/0223-0230

    • Keywords

       

      Selenourea; electron delocalisation; C-N rotational barriers; N-inversion barriers; NBO analysis; ab initio and density functional

    • Abstract

       

      Ab initio and density functional calculations have been performed on the different possible structures of selenourea(su), urea(u) and thiourea(tu) to understand the extent of delocalisation in selenourea in comparison to urea and thiourea. Selenourea(su-1) withC2 symmetry has the minima on the potential energy surface at MP2(fu)/6-31+G* level. The C-N rotational barrier in selenourea is 8.69 kcal/mol, which is 0.29 and 0.11 kcal/mol more than that of urea and thiourea respectively at MP2(fu)/6-31+G* level. N-inversion barrier is 0.55 kcal/mol at MP2(fu)6-31+G* level. NBO analysis has been carried out to understand the nature of different interactions responsible for the electron delocalisation.

    • Author Affiliations

       

      Rajnish Moudgil1 Prasad V Bharatam1 Ravneet Kaur1 Damanjit Kaur1

      1. Department of Chemistry, Guru Nanak Dev University, Amritsar - 143 005, India

    • Dates

       
      Published
      June 2002
      Manuscript received
      3 October 2001
      Manuscript revised
      1 June 2002

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