Tautomerization of diazene<=>hydrazine via single proton tautomerization, spectral, XRD/HSA-interactions, optical and DFT/TD-DFT of new hydrazine ligand

A novel methyl (Z)-2-(2-(2-oxonaphthalen-1(2H)-ylidene)hydrazineyl)benzoate isomer ligand has been prepared instead of (E)-methyl 2-((2-hydroxynaphthalen-1-yl)diazenyl)benzoate in very good yield. The tautomerization diazene to hydrazine was computed via DFT; the single proton S(6) process confirmed by XRD. Moreover, XRD-crystal measurements supported form as preferred kinetic isomer; structure desired also examined IR, UV–vis., Carbon, Hydrogen and Nitrogen elemental analysis (CHN-EA), NMR. Hirshfeld surface (HSA) computation performed support lattice interactions resulting X-ray diffraction (XRD) measurement. Furthermore, time-dependent density functional theory (TD-DFT) B3LYP/IR were used UV–visible well FT-IR experimental results.