title: Synthesis, spectral and theoretical studies of Ni(II), Pd(II) and Pt(II) complexes of 5-mercapto-1,2,4-triazole-3-imine-2'-hydroxynaphthaline.
abstract: Ni(II), Pd(II) and Pt(II) complexes of 5-mercapto-1,2,4-triazole-3-imine-2'-hydroxynaphthaline have been isolated and characterized by elemental analysis, IR, (1)H NMR, EI-mass, UV-vis, molar conductance, magnetic moment measurements and thermogravimetric analysis. The molar conductance values indicated that the complexes are non-electrolytes. The magnetic moment values of the complexes displayed diamagnetic behavior for Pd(II) and Pt(II) complexes and tetrahedral geometrical structure for Ni(II) complex. From the bioinorganic applications point of view, the interaction of the ligand and its metal complexes with CT-DNA was investigated using absorption and viscosity titration techniques. The Schiff-base ligand and its metal complexes have also been screened for their antimicrobial and antitumor activities. Also, theoretical investigation of molecular and electronic structures of the studied ligand and its metal complexes has been carried out. Molecular orbital calculations were performed using DFT (density functional theory) at B3LYP level with standard 6-31G(d,p) and LANL2DZ basis sets to access reliable results to the experimental values. The calculations were performed to obtain the optimized molecular geometry, charge density distribution, extent of distortion from regular geometry, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), Mulliken atomic charges, reactivity index (ΔE), dipole moment (D), global hardness (η), softness (σ), electrophilicity index (ω), chemical potential and Mulliken electronegativity (χ).
authors.affiliation: Chemistry Department, Faculty of Science, Tanta University, Tanta, Egypt.
authors.forename: Mohamed
authors.initials: M
authors.lastname: Gaber
authors.affiliation: Chemistry Department, Faculty of Science, Tanta University, Tanta, Egypt; Chemistry Department, Faculty of Applied Science, Umm Al-Qura University, Saudi Arabia. Electronic address: helghamrymo@yahoo.com.
authors.forename: Hoda
authors.initials: H
authors.lastname: El-Ghamry
authors.affiliation: Chemistry Department, Faculty of Science, Tanta University, Tanta, Egypt.
authors.forename: Faten
authors.initials: F
authors.lastname: Atlam
authors.affiliation: Chemistry Department, Faculty of Science, Tanta University, Tanta, Egypt.
authors.forename: Shaimaa
authors.initials: S
authors.lastname: Fathalla
mesh_terms: D000900:Anti-Bacterial Agents / Q000737:chemistry; D000970:Antineoplastic Agents / Q000737:chemistry; D001231:Aspergillus flavus / Q000187:drug effects; D002176:Candida albicans / Q000187:drug effects; D045744:Cell Line, Tumor; D004247:DNA / Q000737:chemistry; D015195:Drug Design; D004583:Electrons; D004926:Escherichia coli / Q000187:drug effects; D006801:Humans; D008024:Ligands; D009682:Magnetic Resonance Spectroscopy; D008670:Metals / Q000737:chemistry; D008826:Microbial Sensitivity Tests; D008958:Models, Molecular; D008968:Molecular Conformation; D009281:Naphthalenes / Q000737:chemistry*; D009532:Nickel / Q000737:chemistry*; D010165:Palladium / Q000737:chemistry*; D010984:Platinum / Q000737:chemistry*; D012545:Schiff Bases / Q000737:chemistry; D013055:Spectrophotometry, Infrared; D013211:Staphylococcus aureus / Q000187:drug effects; D013818:Thermogravimetry; D014230:Triazoles / Q000737:chemistry*; D014783:Viscosity
chemical_list: C000600934:5-mercapto-1,2,4-triazole-3-imine-2'-hydroxynaphthaline; D000900:Anti-Bacterial Agents; D000970:Antineoplastic Agents; D008024:Ligands; D008670:Metals; D009281:Naphthalenes; D012545:Schiff Bases; D014230:Triazoles; D010984:Platinum; D010165:Palladium; D009532:Nickel; D004247:DNA
keywords: Biological studies; DFT calculations; Schiff base; Spectral; Thermal