Revised the excited-state intramolecular proton transfer direction of the BTHMB molecule: A theoretical study
Xing Su, Qiao Zhou, Li You, Bifa Cao, Bo Li, Xin Zhang, Hang Yin, Ying Shi
Topics & Concepts
Excited stateIntramolecular forceDensity functional theoryMoleculeProtonTime-dependent density functional theoryMolecular orbitalChemistryAtom (system on chip)Computational chemistryPhotochemistryAtomic physicsStereochemistryPhysicsEmbedded systemQuantum mechanicsComputer scienceOrganic chemistryPhotochemistry and Electron Transfer StudiesFree Radicals and AntioxidantsSpectroscopy and Quantum Chemical Studies