Dalton Transactions · 2010 · 39 citations · 84 references
Natural SciencesChemistryMedicinal ChemistryOrganic ChemistryOrganometallic ChemistryStructure-activity RelationshipsCoordination ChemistryLigand BindingMetal-ligand BondingMolecular Orbital TheoryStructure-activity Relationship AnalysisTransition Metal ComplexesDelocalized Molecular OrbitalsDensity CalculationsElectronic Spectra Of Transition Metal ComplexesElectronic Structure Of Metal ComplexesEnergy Density FunctionalLocalized Molecular OrbitalsLowest Unoccupied Molecular OrbitalSpectroscopic Characterization Of Metal-ligand Bonds
New organometallic palladium complexes of the general type [(RR'dppz)Pd(Me)L](n+) (RR'dppz = derivatives of dipyrido[3,2-a:2',3'-c]phenazine with RR' = 11-Cl, 11,12-Cl(2), 11-CF(3), 11-NO(2), 11-NH(2); L = Cl, 1-methyluracilate (n = 0), pyridine, cytosine, caffeine, or 1-methylcytosine, (all n = 1) were characterised and studied in detail by electrochemical and spectroscopic (NMR, UV/Vis- absorption and emission) methods. EPR spectroscopy and density functional calculations reveal markedly tuneable lowest unoccupied molecular orbitals (LUMO) located at the dppz ligands. Cytotoxicity experiments on HT-29 colon carcinoma and MCF-7 breast cancer cell lines show promising activities for selected compounds.
84
Density-functional thermochemistry. III. The role of exact exchange
Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations
Natural Sciences, Chemistry, Physics +13