Systematic theoretical investigation of two novel molecules BtyC-1 and BtyC-2 based on ESIPT mechanism
Xiao Luo, Wei Shi, Yunfan Yang, Yuzhi Song, Yongqing Li
Topics & Concepts
Intramolecular forceExcited stateTime-dependent density functional theoryDensity functional theoryMolecular orbitalMoleculeHydrogen bondChemistryChemical physicsPotential energyComputational chemistryAtomic physicsPhysicsStereochemistryOrganic chemistryPhotochemistry and Electron Transfer StudiesPorphyrin and Phthalocyanine ChemistryFree Radicals and Antioxidants