Density functional theory studies of polypyrrole and polypyrrole derivatives; substituent effect on the optical and electronic properties
Adam Mizera, Alina T. Dubis, Andrzej Łapiński
Abstract
Electronic and vibrational structures of pyrrole oligomer and its derivatives were established on the basis of Density Functional Theory (DFT) and Time-dependent DFT (TD-DFT) computations. The influence of substituent groups on optical and electronic properties was investigated for polypyrrole and polypyrrole derivatives. Molecular structure and frontier molecular orbitals of neutral and ionized oligomers were analyzed. The energy gap, ionization potential, electron affinity, electronegativity, and hardness were calculated and discussed.
Topics & Concepts
PolypyrroleElectronegativitySubstituentDensity functional theoryIonization energyComputational chemistryOligomerElectron affinity (data page)Molecular orbitalChemistryElectronic structureMaterials scienceBand gapPyrroleIonizationPhysical chemistryMoleculePolymer chemistryElectrochemistryOrganic chemistryIonElectrodeOptoelectronicsConducting polymers and applicationsOrganic Electronics and PhotovoltaicsOrganic Light-Emitting Diodes Research