Moudgil, Rajnish ; Kaur, Damanjit ; Vashisht, Rachita ; Bharatam, Prasad V (2000) Theoretical studies on the conformations of selenamides Journal of Chemical Sciences, 112 (6). pp. 623-629. ISSN 0253-4134
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Official URL: http://doi.org/10.1007/BF02704370
Related URL: http://dx.doi.org/10.1007/BF02704370
Abstract
Ab initio HF/6-31+G*, MP2/6-31+G*, B3LYP/6-31+G* level calculations have been performed on HSe-NH2 to estimate the Se-N rotational barriers and N-inversion barriers. Two conformers have been found withsyn andanti arrangement of the NH2 hydrogens with respect to Se-H bond. The N inversion barriers in selenamide are 1.65, 2.47, 1.93 kcal/mol and the Se-N rotational barriers are 6.58, 6.56 and 6.12 kcal/mol respectively at HF/6-31+G*, MP2/6-31+G* and B3LYP/6-31+G* levels respectively. The nN →Σ *Se-H negative hyperconjugation is found to be responsible for the higher rotational barriers.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Springer Nature Switzerland AG. |
| Keywords: | Selenamides; Se-n Interactions; Conformations; Ab Initio Calculations. |
| ID Code: | 116739 |
| Deposited On: | 12 Apr 2021 12:04 |
| Last Modified: | 12 Apr 2021 12:04 |
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