Article Dans Une Revue Journal of Molecular Structure Année : 2022

Diazene<=>hydrazine tautomerization in MeOH, single proton intra-migration, XRD/HSA-interactions, spectral, optical and DFT/TD-DFT of new hydrazine

Résumé

The novel methyl (Z)-2-(2-(2-oxonaphthalen-1(2H)-ylidene)hydrazineyl)benzoate isomer has been prepared instead of (E)-methyl 2-((2-hydroxynaphthalen-1-yl)diazenyl)benzoate in very good yield. The isomerization of diazene to hydrazine was computed via DFT; the single proton intra-migration S(6) was confirmed. The XRD-crystal measurements supported the hydrazine form as favored isomer; moreover, the structure of the desired product was examined by IR, UV-vis., CHN, and NMR. Hirshfeld surface analysis (HSA) computation was performed to support the lattice interactions collected by XRD-result. Moreover, the TD-DFT and B3LYP/IR computation were used to support the UV-Vis and FT-IR experimental result.

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hal-03353754 , version 1 (24-09-2021)

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Souheyla Chetioui, Amel Djedouani, Assia Milli, Jean-Pierre Djukic, Christian G Bochet, et al.. Diazene<=>hydrazine tautomerization in MeOH, single proton intra-migration, XRD/HSA-interactions, spectral, optical and DFT/TD-DFT of new hydrazine. Journal of Molecular Structure, 2022, 1272, pp.134113. ⟨10.1016/j.molstruc.2022.134113⟩. ⟨hal-03353754⟩

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