Journal of Chemical Sciences | |
Theoretical studies on the conformations of selenamides | |
Rachita Vashisht1  Damanjit Kaur1  Prasad V Bharatam11  Rajnish Moudgil1  | |
[1] Department of Chemistry, Guru Nanak Dev University, Amritsar 143 005, India$$ | |
关键词: Selenamides; Se-N interactions; conformations; ab initio calculations.; | |
DOI : | |
来源: Indian Academy of Sciences | |
【 摘 要 】
Ab initio HF/6-31+ðº*, MP2/6-31+ðº*, B3LYP/6-31+ðº* level calculations have been performed on HSe-NH2 to estimate the Se-N rotational barriers and N-inversion barriers. Two conformers have been found with syn and anti 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+ðº*, MP2/6-31+ðº* and B3LYP/6-31+ðº* levels respectively. The ð‘›N → ðœŽ*Se-H negative hyperconjugation is found to be responsible for the higher rotational barriers.
【 授权许可】
Unknown
【 预 览 】
Files | Size | Format | View |
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RO201912040507383ZK.pdf | 46KB | download |