2021/05/01 by M. Suleiman, A. Zarrouk, I. Warad, S. Amereih, A. Daraghmeh, M. Al-Nuri,
Chemistry · Medicine · #DFT #E/Z-isomers #MEP map #Metal complexes synthesis and properties #NMR #Sulfonylhydrazide-Schiff base. #Synthesis and Characterization of Heterocyclic Compounds #Synthesis and biological activity
paper · doi:10.48317/imist.prsm/morjchem-v9i2.26239
openalex publication_date 2021/05/01 · openalex created_date 2021/05/10 · openalex updated_date 2026/07/01
A novel Schiff base N'-((4-bromothiophen-2-yl) methylene) naphthalene-2-sulfonohydrazide ligand was prepared by condensation of equivalents amount of naphthalene -2-sulfonylhydrazide with 4-bromo-2-thiophenecarboxaldehyde. The newly synthesized ligand was isolated in excellent yield. CHN-EA, UV-Vis., GC/MS, FT-IR, 1H and 13C NMR were used to determine the structure of the desired ligand. Density functional theory DFT B3LYP/6-311G(d,p) was performed to optimize the E and Z- structural isomerization process. Several quantum calculation parameters like optimized bond length, angle ant torsional angels in addition to HOMO/LUMO, GRD, and MEP map, for both E and Z isomers have been calculated and compared under the same level of theory.