DFT study of transition metals doped calix-4-pyrrole with excellent electronic and non-linear optical properties
Areeba Asif, Nimra Maqsood, Nissren Tamam, Khurshid Ayub, Muhammad Ans, Javed Iqbal, M.S. Al-Buriahi, Sultan Alomairy, Z.A. Alrowaili
Topics & Concepts
HyperpolarizabilityChemistryDensity functional theoryNatural bond orbitalDopantPolarizabilityBand gapTransition metalIonization energyElectronic structureDopingComputational chemistryChemical physicsMoleculeIonizationCondensed matter physicsIonOrganic chemistryPhysicsCatalysisNonlinear Optical Materials ResearchPorphyrin and Phthalocyanine ChemistrySynthesis and Properties of Aromatic Compounds