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Isodesmic reaction for pK a calculations of common organic molecules

  • Sastre S
  • Casasnovas R
  • Muñoz F
  • et al.
DOI: 10.1007/978-3-642-41272-1_7
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Abstract

Three quantum chemistry methods (B3LYP, M05-2X and CBS-4B3*) have been used, in combination with SMD and CPCM continuum solvent models, to calculate the aqueous pKa values of common organic compounds (aliphatic alcohols, carboxylic acids, amines, phenols, benzoic...

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Sastre, S., Casasnovas, R., Muñoz, F., & Frau, J. (2014). Isodesmic reaction for pK a calculations of common organic molecules (pp. 51–58). https://doi.org/10.1007/978-3-642-41272-1_7

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