• Prasad V Bharatam

      Articles written in Journal of Chemical Sciences

    • Theoretical studies on electron delocalisation in selenourea

      Rajnish Moudgil Prasad V Bharatam Ravneet Kaur Damanjit Kaur

      More Details Abstract Fulltext PDF

      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.

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