Theoretical studies on the conformations of selenamides
Rajnish Moudgil Damanjit Kaur Rachita Vashisht Prasad V Bharatam
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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.
Rajnish Moudgil1 Damanjit Kaur1 Rachita Vashisht1 Prasad V Bharatam1
Volume 135, 2023
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