Quantitative structure-activity relationship models for predicting singlet oxygen reaction rate constants of dissociating organic compounds
Tiantian Li, Yu Huang, Gaoliang Wei, Yanan Zhang, Yuanhui Zhao, John C. Crittenden, Chao Li
Topics & Concepts
Quantitative structure–activity relationshipDeprotonationChemistrySinglet oxygenProtonationMoleculeComputational chemistryReaction rate constantApplicability domainMolecular descriptorSinglet stateOrganic chemistryOxygenExcited stateStereochemistryKineticsIonNuclear physicsQuantum mechanicsPhysicsPharmaceutical and Antibiotic Environmental ImpactsAtmospheric chemistry and aerosolsWater Quality Monitoring and Analysis