Structural and Electronic (Absorption and Fluorescence) Properties of a Stable Triplet Diphenylcarbene: A DFT Study
Abrar U. Hassan, Ayesha Mohyuddin, Sohail Nadeem, Cihat Güleryüz, Sadaf Ul Hassan, Mohsin Javed, Muhammad Salman Muhsan
Topics & Concepts
ChemistryDensity functional theoryHyperpolarizabilityPolarizabilityPolarizable continuum modelNatural bond orbitalHOMO/LUMOMolecular orbitalAbsorption spectroscopyBand gapSinglet stateHybrid functionalAbsorption (acoustics)Computational chemistrySolvent effectsMolecular physicsChemical physicsExcited stateMoleculeAtomic physicsSolventOrganic chemistryMaterials scienceComposite materialQuantum mechanicsOptoelectronicsPhysicsN-Heterocyclic Carbenes in Organic and Inorganic ChemistryChemical Reactions and MechanismsCyclopropane Reaction Mechanisms