Dynamics simulation of excited-state proton transfer reactions of 8-hydroxyquinoline with water clusters: A TD-DFT study
Khanittha Kerdpol, Rathawat Daengngern, Nawee Kungwan
Topics & Concepts
Excited stateIntermolecular forceIntramolecular forceChemistryProtonHydrogen bondTautomerMoleculeDensity functional theoryChemical physicsReaction dynamicsComputational chemistryAtomic physicsPhotochemistryStereochemistryPhysicsOrganic chemistryQuantum mechanicsPhotochemistry and Electron Transfer StudiesFree Radicals and AntioxidantsSpectroscopy and Quantum Chemical Studies