Dr. Ahmed Mohammed Abu-Dief Mohammed

Assistant Professor - Assistant professor of Inorganic and Physical Chemistry

Faculty of science

Address: Behind hospital of Sohag University - Ali Ebn Abi Taleb Street



Publications Which contain the keyword: DFT Calculations

Novel Di- and Tri-azomethine Compounds as Chemo Sensors for the Detection of Various Metal Ions
In this study, HNA imine compound was synthesized by a simple one-pot condensation of 2-hydroxy-1-naphthaldhide with 2-amino benzoic acid in 1:1 ratio and HNAP imine compound derived from 2-hydroxynaphthaldhide and 3-amino pyridine. Results of the newly synthesized compounds established by elemental analyses, FT-IR, 1H-NMR, 13C-NMR and electronic spectral studies experiments were consistent with their chemical structures. The theoretical DFT calculations ... Read more

Carbon steel pipelines corrosion inhibition by some novel imines during acidizing treatment of oil wells: Electrochemical and quantum chemical studies
The corrosion protection of the equipments and vessels is one of chief concerns of the maintenance and design engineers. From this point of view, three novel imine compounds were prepared and their structures were characterized by X-ray, 13C-NMR, 1H-NMR, mass, UV-Vis, FT-IR, spectral data and elemental analyses. The corrosion inhibition of the investigated inhibitors towards carbon steel in 15% HCl ... Read more

Some New  Ag(I),  VO(II)  and Pd(II) Chelates encompassing Tri-dentate Imine Ligand: Design, synthesis, Structure elucidation and DFT calculations for DNA Interaction, Antimicrobial, Anticancer Activities and Molecular Docking Studies
Some new complexes derived from VO(II), Ag(I) and Pd(II) metal ions and HNA imine ligand (L) _i.e. _(2-[(6-Allylidene-2-hydroxy-cyclohexa-1,3-dienylmethylene)-amino]-benzoic acid) have been prepared and their structures are elucidated _via_ molar conductance, elemental analyses, IR, NMR, magnetic susceptibility estimations and electronic spectral studies. Moreover, stability constants of the synthesized complexes were evaluated utilizing spectrophotometric technique. On the basis of molar conductance and ... Read more

Design and nonlinear optical properties (NLO) using DFT approach of new chelates for DNA interaction, antimicrobial, anticancer activities and molecular docking studies
In recent years, metals based antitumor complexes have played a vital role in chemotherapy. Therefore, in this study, some new imine Cr(III), VO(II) and Ni(II) complexes incorporating ESAP imine ligand (2-Ethoxy-6-((2-hydroxy-phenylimino)-methyl)-phenol were designed and synthesized. The investigated complexes were fully characterized by micro analysis, infrared, electronic spectra, thermal analysis(TGA), conductivity as well as magnetic susceptibility measurements. Moreover, the stability constants ... Read more

Design and control of Lewis acid sites in Sn-substituted microporous architectures
Monometallic and bimetallic tin-containing framework architectures have been prepared by hydrothermal methods. Structural and spectroscopic techniques were used to probe the nature of the solid-acid sites, at the molecular level, using a combination of XRD, DR UV-Vis, solid state MAS NMR (119Sn, 27Al and 31P) and XAFS. The nature and strength of the solid-acid sites were experimentally probed by FT-IR ... Read more

2018-10-30 14:41:29 Keywords DFT Calculations, Biological Studies of Mn(II), ,
Synthesis, Characterization, DFT Calculations and Biological  Studies of Mn(II), Fe(II), Co(II) and Cd(II) complexes based on a tetradentate ONNO donor Schiff base ligand,
Synthesis, Characterization, DFT Calculations and Biological Studies of Mn(II), Fe(II), Co(II) and Cd(II) complexes based on a tetradentate ONNO donor Schiff base ligand, Read more

Synthesis, Characterization, Antimicrobial evaluation and DFT calculations of Fe(III), Ni(II) and Cu(II) complexes of tridentate ONO donor ligand
A series of Fe(III), Ni(II) and Cu(II) complexes of the type [Fe(L)(H2O)2Cl].2H2O, [Ni(L)(H2O)].2H2O and [Cu(L)(H2O)3].2H2O, where L bi-negatively tridentate Schiff base ligand derived from condensation between anthranilic acid and 2-hydroxy-benzaldhyde, have been synthesized. The proposed structures of the obtained complexes have been established from elemental analyses, UV-Vis., FT-IR, magnetic moment and conductivity measurements. Density Functional Theory (DFT) calculations were established ... Read more