Abstract
Divalent platinum, palladium and copper chelates of H2PhT have been isolated and identified. Their structures have been elucidated by partial elemental analyses, magnetic susceptibilities and spectroscopic estimations and additionally mass spectra. The FTIR and 1H NMR studies illustrated that H2PhT performs as mono-negative bi-dentate in Cu(II) and Pd(II) complexes while it behaves as neutral bi-dentate in both Pt(II) complexes. Both magnetic moments and spectral studies suggests a tetrahedral coordination geometry for [Cu(HPhT)(H2O)Cl] complex, a square planar geometry for both [Pd(HPhT)2] and [Pt(H2PhT)2Cl2] complexes and octahedral geometry for [Pt(H2PhT)2Cl2] complex. The molecular modeling are drawn and demonstrated both bond lengths and angles, chemical reactivity, MEP, NLO, Mulliken atomic charges, and binding energy (kcal/mol) for the investigated compounds. Theoretical infrared intensities and 1H NMR of H2PhT was computed utilizing DFT technique. An examination of the experimental and hypothetical spectra can be extremely valuable in making right assignments and analyzing the main chemical shift. DNA bioassay, antibacterial and antifungal activities of the investigated compounds have been determined.
Molecular electrostatic potential map for H2PhT. [Display omitted]
•Preparation of Cu2+, Pd2+ and Pt2+ complexes of phenylthiourea derivatives.•Elemental analysis, magnetic susceptibilities and spectroscopic estimations of the ligand and its complexes.•Molecular modeling, chemical reactivity, MEP, NLO, Mulliken atomic charges, and binding energy were estimated.•Theoretical infrared intensities and 1H NMR of the ligand was computed utilizing DFT technique.•DNA bioassay, antibacterial and antifungal activities of the compounds have been determined.