2022
DOI: 10.32434/0321-4095-2022-142-3-44-52
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The main factor determining the low inversion barriers of N-sulfenylimines

Abstract: The energy and electronic parameters of the nitrogen atom inversion in isoelectronic N-alkylimines and N-sulfenylimines (H2C=NR, where R=Me, Et, SH, SMe) have been calculated using DFT method (B3LYP/6-311+G(d,p)) in terms of NBO. It has been established that substitution of methylene group by sulfur atom does not lead to the decrease in the inversion barriers due to the nN*S–H(С) interactions, since total energies of the nN*S–H(С), nNS–H(С) and nNnS interactions in the N-sulfenylimines and of the nN*… Show more

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