Estimation of Acid Dissociation Constants (p<i>K</i><sub>a</sub>) of N-Containing Heterocycles in DMSO and Transferability of Gibbs Free Energy in Different Solvent Conditions

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Author(s)

Abstract

<p>We theoretically estimated p<i>K</i><sub>a</sub> of N-containing heterocycles in DMSO by a quantum chemistry method with a polarizable continuum model, which was previously developed for estimating p<i>K</i><sub>a</sub> of molecules in water. We numerically show the present scheme also works for DMSO solvent as accurately as for water. According to the obtained result, we confirmed transferability of obtained parameters in calculating p<i>K</i><sub>a</sub> using Gibbs energy in different solvent conditions.</p>

Journal

  • Chemistry Letters

    Chemistry Letters 49(3), 307-310, 2020

    The Chemical Society of Japan

Codes

  • NII Article ID (NAID)
    130007805919
  • Text Lang
    ENG
  • ISSN
    0366-7022
  • Data Source
    J-STAGE 
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