Accurate acid dissociation constant (pKa) calculation for the sulfachloropyridazine and similar molecules
Fernando Marques Carvalho, Yuri Alves de Oliveira Só, Alessandra Sofia Kiametis Wernik, Mônica de Abreu Silva, Ricardo Gargano
Topics & Concepts
SolvationDissociation constantMoleculeDissociation (chemistry)Basis setChemistryAcid dissociation constantComputational chemistryPhysical chemistryThermodynamicsDensity functional theoryPhysicsAqueous solutionOrganic chemistryBiochemistryReceptorFree Radicals and AntioxidantsChemical Reaction MechanismsMetal complexes synthesis and properties