Applied Organometallic Chemistry · 2019 · 52 citations · 47 references
Natural SciencesChemistryMedicinal ChemistryInorganic ChemistryStructure-activity RelationshipsThermal AnalysisCoordination ChemistryMetal-ligand BondingSolar Cell MaterialsTransition Metal ChemistryTransition Metal ComplexesAntioxidant Activity AssaysBand GapComplexation ChemistryOctahedral ComplexesOctahedral CoordinationThermal DecompositionThermal Decomposition ReactionsThermal Degradation Studies
Trivalent Cr (III) and divalent of both Mn (II) and Cu (II) complexes containing hydrazone ligands derived from the condensation of picolinohydrazide with O‐vanillin were synthesised and characterized by elemental analysis, spectral and magnetic measurements. The suggested octahedral structures were confirmed by applying DFT optimization and conformational studies. The thermal decomposition behaviour of Mn (II) complex is discussed. The evaluation of kinetic parameters (E a , A, ∆H, ∆S and ∆G) of all thermal degradation stages have been evaluated using Coats‐Redfern and Horowitz‐Metzger approaches. The band gap results suggested that these complexes are semi‐conductors and lie in same range of highly efficient photovoltaic materials. Antibacterial studies showed that higher activity of complexes than of ligands. Assay on the antioxidant activity (DPPH and SOD) of the above complexes revealed the high SOD‐activity of Mn (II) complex and high DPPH‐activity for ligand.
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Hardness conserving semilocal pseudopotentials
B. Delley · Physical review. B, Condensed matter · 2002 · 1.8K citations · Full text