A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections
Sávio Fonseca, Lucas de Azevedo Santos, Regina Celi Mendes Pereira, Lucas Modesto‐Costa, Antônio R. da Cunha, Marcelo Ricardo Souza Siqueira, Francisco Adriano O. Carvalho, Tarciso Andrade‐Filho, Rodrigo Gester
Topics & Concepts
Bathochromic shiftChemistryChromophoreSolvatochromismHypsochromic shiftTime-dependent density functional theoryHyperpolarizabilityDensity functional theoryElectrophilePolarizable continuum modelComputational chemistryElectronegativityNucleophileSolvationSolventPhotochemistryPolarizabilityMoleculePhysicsQuantum mechanicsOrganic chemistryCatalysisFluorescenceNonlinear Optical Materials ResearchFree Radicals and AntioxidantsPhotochemistry and Electron Transfer Studies