DFT and TDDFT exploration on electronic transitions and bonding aspect of DPA and PTDC ligated transition metal complexes
Mukhtar Ahmed, Sumit Sahil Malhotra, Oval Yadav, Monika, Charu Saini, Neha Sharma, Manoj Kumar Gupta, Ranjan K. Mohapatra, Azaj Ansari
Topics & Concepts
ElectronegativityHOMO/LUMONatural bond orbitalTime-dependent density functional theoryDensity functional theoryPolarizabilityChemistryComputational chemistryReactivity (psychology)Band gapElectron affinity (data page)Electronic structureIonization energyMolecular orbitalTransition metalCrystallographyMaterials scienceMoleculeIonizationIonOrganic chemistryMedicineOptoelectronicsCatalysisPathologyAlternative medicineNonlinear Optical Materials ResearchSynthesis of Tetrazole DerivativesPolymer Synthesis and Characterization