The second-order nonlinear optical properties of novel triazolo[3,4-b] [1, 3, 4] thiadiazole derivative chromophores using DFT calculations
Balachandar Waddar, Saidi Reddy Parne, Suman Gandi, Gurusiddappa R. Prasanth, Mohammed Yaseen, Mahadevappa Y. Kariduraganavar
Topics & Concepts
HyperpolarizabilityChromophoreChemistryNatural bond orbitalDensity functional theoryPolarizabilityIntramolecular forceHOMO/LUMOMolecular orbitalComputational chemistryDipoleSolvatochromismTime-dependent density functional theoryMolecular physicsMoleculeChemical physicsPhotochemistryStereochemistryOrganic chemistryNonlinear Optical Materials ResearchChemical synthesis and pharmacological studiesSynthesis and biological activity