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- W2016339102 abstract "The syntheses of the first examples of selenoparabanic acid derivatives (dialkylimidazolidine-2-selone-4,5-dione, 3eR R = Me, Et, Bu) are presented along with the X-ray crystal structure determination of 3eEt. To gain an insight in the properties of parabanic acid derivatives on the basis of their electronic structures, we report the results of comparative hybrid-DFT calculations performed on parabanic, thioparabanic, and selenoparabanic acids (3aH, 3bH, and 3eH) and on their N,N' -dimethyl derivatives (3aMe, 3bMe, and 3eMe). Calculations show that the different nature of the frontier orbitals of 3aR compared to those of 3bR and 3eR, might account for the different reactivities of these compounds. Moreover, the weak donor character of 3bR and 3eR towards molecular di-iodine, estimated by FT-Raman measurements is in agreement with the calculated NBO-charge distribution.Key words: selenation, selenoparabanic derivatives, crystal structure, DFT calculations." @default.
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- W2016339102 date "2000-01-01" @default.
- W2016339102 modified "2023-09-23" @default.
- W2016339102 title "An e×perimental and theoretical approach to the study of the properties of parabanic acid and related compounds: synthesis and crystal structure of diethylimidazolidine-2-selone-4,5-dione" @default.
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- W2016339102 doi "https://doi.org/10.1139/cjc-78-9-1147" @default.
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