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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  • Kowit Hengphasatporn
    Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Ibaraki 305-8577, Japan
  • Toru Matsui
    Graduate School of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Ibaraki 305-8571, Japan
  • Yasuteru Shigeta
    Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Ibaraki 305-8577, Japan

Description

We theoretically estimated pKa of N-containing heterocycles in DMSO by a quantum chemistry method with a polarizable continuum model, which was previously developed for estimating pKa of molecules ...

Journal

  • Chemistry Letters

    Chemistry Letters 49 (3), 307-310, 2020-03-05

    Oxford University Press (OUP)

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