Fig. 1: Structures of 1,3-diketone derivatives and schematic of our workflow.
From: Aqueous pKa prediction for tautomerizable compounds using equilibrium bond lengths
a (i) The diketo form of a 1,3-dione, (ii) the resonance canonicals for the keto-enol form of 1,3-diones, and (iii) the resonance canonicals for the anionic state, where n = 0 or 1 if the ring is five- or six-membered, respectively. KT denotes the equilibrium constant between tautomeric states, Ka(DK) denotes the dissociation equilibrium from the diketo state and Ka(KE) the dissociation equilibrium from the keto-enol state. b (i) The global minimum geometry of Alloxydim, a 2-oxime herbicide and Mesotrione in the keto-enol anti state, (ii) a triketone herbicide. c The AIBL-pKa workflow implemented here for cyclic β-diketones.
