Designing of gigantic first-order hyperpolarizability molecules via joining the promising organic fragments: a DFT study
Rajneesh Kumar, Santosh Kumar Yadav, Ritu Seth, Ajeet Singh
Topics & Concepts
HyperpolarizabilityCarbazoleDensity functional theoryDipoleComputational chemistryTime-dependent density functional theoryMoleculeNonlinear opticsTransition dipole momentMolecular orbitalAtomic orbitalNonlinear opticalChemistryMaterials scienceChemical physicsMolecular physicsNonlinear systemPhysicsQuantum mechanicsPhotochemistryOrganic chemistryElectronNonlinear Optical Materials ResearchNonlinear Optical Materials StudiesOrganic Chemistry Cycloaddition Reactions