Synthesis and amide image file: c9ra09831c-u1.tif imidic prototropic tautomerization in thiophene-2-carbohydrazide: XRD, DFT/HSA-computation, DNA-docking, TG and isoconversional kinetics via FWO and KAS models
Warad, Nabil Al-Zaqri, Tamer Khati, Ali Alsalme, Fahad A. Alharthi, Abdelkader Zarrouk and Ismail . 2020
Thiophene-2-carbohydrazide as a novel small-molecule amide tautomer has been synthesized with an acceptable yield under microwave radiation (MW) conditions. The amide 
imidic thiophene-2-carbohydrazide prototropic tautomerization via single proton intramigration was computed using the DFT B3LYP/6-311G(d,p) level of theory. The endo-isomer amide structure of thiophene-2-carbohydrazide was proved by XRD and is considered to be the kinetically favored isomer. The DFT-structure parameters were compared to their corresponding XRD-experimental parameters. Several H-bond interactions were detected in the crystal lattice experimentally using the XRD-packing model then correlated to MEP and HSA calculations. The manual and calculated electronic parameters such as, frontier molecular orbital energies, excitation energy, absorption, dipole moment, DOS, GRD quantum parameters and TD-SCF/B3LYP were DFT computed. The thiophene-2-carbohydrazide isomers together with their prototropic (E)/(Z)-thiophene-2-carbohydrazonic acid tautomers were docked against 1BNA DNA. FWO and KAS isoconversional kinetic methods were applied, and the thermal behavior and estimated Ea–α relations were determined.
Semiconductor photocatalysts with surface defects display incredible light absorption bandwidth and these defects function as highly active sites for oxidation processes by interacting with the…
In the present work, we report the biosynthesis of Nickel oxide (NiO) nanoparticles using Senna auriculata aqueous flower extract and their evaluated to the photocatalyst and…
Photocatalytic CO2 reduction into desirable hydrocarbon products is one of the significant steps towards a sustainable ecosystem.