Moudgil, Rajnish ; Bharatam, Prasad V. ; Kaur, Ravneet ; Kaur, Damanjit (2002) Theoretical studies on electron delocalisation in selenourea Journal of Chemical Sciences, 114 (3). pp. 223-230. ISSN 0253-4134
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Official URL: http://doi.org/10.1007/BF02704266
Related URL: http://dx.doi.org/10.1007/BF02704266
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Springer Nature Switzerland AG. |
| Keywords: | Selenourea; Electron Delocalisation; C-n Rotational Barriers; N-inversion Barriers; Nbo Analysis; Ab Initio and Density Functional. |
| ID Code: | 116738 |
| Deposited On: | 12 Apr 2021 12:04 |
| Last Modified: | 12 Apr 2021 12:04 |
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