title: Comparative studies and modeling structures of two new isomers containing binuclear PdII complexes derived from 2,4,6-tri-(2-pyridyl)-1,3,5-triazine (TPTZ).
abstract: The synthesis and comparative studies of two new binuclear PdII isomer complexes derived from TPTZ, [2,4,6-tri-(2-pyridyl)-1,3,5-triazine], have been synthesized and characterized. Their structures have been investigated by elemental analyses, spectral (IR, UV-vis, mass and 1H-NMR) and thermal measurements. Electronic and magnetic studies suggest a distorted square-planar around the two PdII ions. The HOMO, LUMO and DFT parameters on the atoms have been calculated to confirm the geometry of the ligand and their complexes. Kinetic parameters were determined using Coats-Redfern and Horowitz-Metzger methods. Also, the geometry of the two isomers is confirmed using DFT method from DMOL3 calculations. Moreover, the two PdII complexes have different specific optical rotation where the red PdII complex has dextrorotatory (+5.68) while the yellow PdII complex has levorotatory (-9.37). The results of biological activity for the two PdII complexes promised to be effective in tumor treatment.
authors.affiliation: Chemistry Department, Faculty of Science, Mansoura University, Egypt.
authors.forename: Waleed H
authors.initials: WH
authors.lastname: Al-Assy
authors.affiliation: Chemistry Department, Faculty of Science, Mansoura University, Egypt. Electronic address: amohsenmostafa@yahoo.com.
authors.forename: Mohsen M
authors.initials: MM
authors.lastname: Mostafa
mesh_terms: D000818:Animals; D000970:Antineoplastic Agents / Q000737:chemistry / Q000494:pharmacology; D002417:Cattle; D056831:Coordination Complexes / Q000737:chemistry* / Q000494:pharmacology; D004247:DNA / Q000378:metabolism; D007536:Isomerism; D008958:Models, Molecular; D010165:Palladium / Q000737:chemistry* / Q000494:pharmacology; D014227:Triazines / Q000737:chemistry* / Q000493:pharmacokinetics
chemical_list: D000970:Antineoplastic Agents; D056831:Coordination Complexes; D014227:Triazines; D010165:Palladium; D004247:DNA; C427203:calf thymus DNA
keywords: DFT calculations; DNA studies; IR and (1)H NMR studies; Structural comparative studies on new Pd(II) isomer complexes