Exploring the effect of nitrile substituent position on fluorescence quantum yield of ESIPT-based oxazoline derivatives: A TDDFT investigation
Qi Li, Yu Wan, Qiao Zhou, You Li, Bo Li, Lixia Zhu, Yongfeng Wan, Hang Yin, Ying Shi
Topics & Concepts
Intersystem crossingTime-dependent density functional theoryQuantum yieldChemistryDensity functional theoryExcited stateSinglet stateOscillator strengthPhotochemistryTransition dipole momentIntramolecular forceSubstituentMoleculeComputational chemistryFluorescenceAtomic physicsSpectral linePhysicsStereochemistryQuantum mechanicsOrganic chemistryPhotochemistry and Electron Transfer StudiesFree Radicals and AntioxidantsChemical Reactions and Mechanisms