Theoretical insights into ESIPT mechanism of the two protons system BH-BA in dichloromethane solution
Xiao Luo, Yunfan Yang, Yongqing Li
Topics & Concepts
Time-dependent density functional theoryIntramolecular forceDensity functional theoryChemistryExcited stateHydrogen bondMolecular orbitalPhotochemistryPhotoexcitationProtonComputational chemistryChemical physicsMoleculeAtomic physicsStereochemistryPhysicsOrganic chemistryQuantum mechanicsPhotochemistry and Electron Transfer StudiesRadical Photochemical ReactionsPorphyrin and Phthalocyanine Chemistry