A spectroscopic approach to compare the quantum chemical calculations and experimental characteristics of some organic molecules; Benzene, Toluene, P-Xylene, P-Toluidine
Neslihan Kaya Kınaytürk, Taner Kalaycı, Belgin Tunalı, Deniz Türköz Altuğ
Topics & Concepts
ChemistryMoleculeBenzeneMulliken population analysisTolueneComputational chemistryIonization energyElectronegativityXyleneHOMO/LUMOPhysical chemistryMolecular orbitalDensity functional theoryIonizationOrganic chemistryIonInorganic and Organometallic ChemistryAdvanced Physical and Chemical Molecular InteractionsNonlinear Optical Materials Research