Computational unveiling of solvent-polarity-dependent ESDPT behavior in typical asymmetric PIQ fluorophores
Zibo Shen, Chang Liu, Jinfeng Zhao, Jiahe Chen
Abstract
Molecules exhibiting excited-state intramolecular proton transfer (ESIPT) hold significant promise for bioimaging applications.
Topics & Concepts
Intramolecular forceDensity functional theoryFluorophoreChemistryHydrogen bondMoleculeProtonTime-dependent density functional theoryPolarity (international relations)Potential energy surfaceComputational chemistryChemical physicsPotential energyMolecular dynamicsFunctional groupSolvent effectsEnergy transferFunctional theorySolventPhotochemistryFörster resonance energy transferSolvent polarityMechanism (biology)Triple bondVibrational energyStereochemistryPhotochemistry and Electron Transfer StudiesSpectroscopy and Quantum Chemical StudiesLight effects on plants