Solvent effects on Stokes shifts, and NLO response of thieno[3,4-b]pyrazine: A comprehensive QM/MM investigation
Vinícius Manzoni, Rogerio Gester, Rogerio Gester, Antônio R. da Cunha, Tarciso Andrade‐Filho, Rodrigo Gester, Rodrigo Gester
Topics & Concepts
HyperpolarizabilityPyrazineChemistryIntermolecular forceSolvent effectsDensity functional theoryComputational chemistryStokes shiftTheoretical chemistryDipoleChromophoreSolventPerturbation theory (quantum mechanics)Chemical physicsMolecular physicsMoleculePhotochemistryFluorescencePolarizabilityQuantum mechanicsOrganic chemistryPhysicsSupramolecular chemistryGreen chemistryNonlinear Optical Materials ResearchPhotochemistry and Electron Transfer StudiesOrganic Chemistry Cycloaddition Reactions