Theoretical studies on electron delocalisation in selenourea

Journal of Chemical Sciences

Prasad V Bharatam¹  Ravneet Kaur¹  Damanjit Kaur¹  Rajnish Moudgil1¹ 

[1] Department of Chemistry, Guru Nanak Dev University, Amritsar 143 005, India$$

关键词: Selenourea;    electron delocalisation;    C-N rotational barriers;    Ninversion barriers;    NBO analysis;    ab initio and density functional.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

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) with 𝐶2 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.

【 授权许可】

Unknown