Basicities of Strong Bases in Water: A Computational Study

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Kaupmees, Karl; Trummal, Aleksander; Leito, Ivo;
  • Publisher: Croatian Chemical Society
  • Journal: Croatica Chemica Acta,volume 87,issue 4 (issn: 0011-1643, eissn: 1334-417X)
  • Publisher copyright policies & self-archiving
  • Subject: superbases; quantum chemistry in solution; aqueous basicity; DBU

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 ... View more
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