title: Electronic structure of orotic acid III geometric feature and thermal properties of some transition metal orotic acid complexes.
abstract: The complexes of orotic acid with Co(II), Ni(II), Fe(III), Cu(II), and Cd(II) were prepared and their stoichiometry were determined by elemental analysis. Co(II) and Ni(II) give complexes with orotic acid of 1:1 ratio whereas that of the remaining transition metals give complexes of 1:2 ratio. The stereochemistry of the studied metal complexes has been established by analyses of their electronic spectra and magnetic susceptibilities. The mode of bonding in the studied series of metal complexes was established via, analysis of their infrared spectra. The present analysis leads to the conclusion that all metal ions studied coordinate to orotic acid via N(1) and the adjacent carboxylate group. Thermal decomposition studies of orotic acid complexes have been carried out as to understand the status of water molecules present in these complexes as well as to know their general decomposition pattern. Theoretical investigation of the electronic structure of the studied metal complexes has been carried out. MO computations at the HF-level were performed. Charge density distribution, extent of distortion from regular geometry, dipole moment, and orientation were computed and discussed.
authors.affiliation: Chemistry Department, Faculty of Science, Cairo University, Egypt.
authors.forename: Rifaat
authors.initials: R
authors.lastname: Hilal
authors.forename: Z M
authors.initials: ZM
authors.lastname: Zaky
authors.forename: Shabaan A K
authors.initials: SA
authors.lastname: Elroby
mesh_terms: D003035:Cobalt / Q000737:chemistry; D004583:Electrons; D006358:Hot Temperature; D008024:Ligands; D008670:Metals / Q000737:chemistry; D019216:Metals, Heavy; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D009532:Nickel / Q000737:chemistry; D009963:Orotic Acid / Q000737:chemistry*; D010100:Oxygen / Q000737:chemistry; D013053:Spectrophotometry / Q000379:methods; D013055:Spectrophotometry, Infrared; D013237:Stereoisomerism; D013696:Temperature; D028561:Transition Elements; D015032:Zinc / Q000737:chemistry
chemical_list: D008024:Ligands; D008670:Metals; D019216:Metals, Heavy; D028561:Transition Elements; D003035:Cobalt; D009963:Orotic Acid; D009532:Nickel; D015032:Zinc; D010100:Oxygen