Computational study evaluates aqueous pKa values across strong organic bases using continuum solvation models, highlighting the viability of reference-based calculation methods.
Aqueous pKa values of strong organic bases -DBU, TBD, MTBD, different phosphazene bases, etc -were computed with CPCM, SMD and COSMO-RS approaches. Explicit solvent molecules were not used. Direct computations and computations with reference pKa values were used. The latter were of two types: (1) reliable experimental aqueous pKa value of a reference base with structure similar to the investigated base or (2) reliable experimental pKa value in acetonitrile of the investigated base itself.
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Kaupmees et al. (2014) studied this question.
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