Estimation of pK a of Selenic Acid by the Correlation of Experimental pK a Values with Those Estimated by DFT Calculation for Inorganic Oxoacids

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Author(s)

    • TANAKA Masato
    • Department of Earth and Planetary Systems Science, Graduate School of Science, Hiroshima University
    • ARIGA Daisuke
    • Department of Earth and Planetary Systems Science, Graduate School of Science, Hiroshima University
    • TAKAHASHI Yoshio
    • Department of Earth and Planetary Systems Science, Graduate School of Science, Hiroshima University

Abstract

The acid dissociation constant (p<i>K</i><sub>a</sub>) of inorganic oxoacids was calculated using density functional theory (DFT) with the hybrid cluster-continuum approach. The results showed that calculated p<i>K</i><sub>a</sub> values had a good correlation with the experimental values. Based on the correlation of the experimental values with the calculated ones, the p<i>K</i><sub>a1</sub> value estimated for selenic acid, which has not been determined experimentally, agreed well with the value estimated by thermodynamic calculations.

Journal

  • Chemistry Letters

    Chemistry Letters 42(8), 912-914, 2013-08-05

    The Chemical Society of Japan

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Codes

  • NII Article ID (NAID)
    10031189294
  • NII NACSIS-CAT ID (NCID)
    AA00603318
  • Text Lang
    ENG
  • Article Type
    ART
  • ISSN
    03667022
  • Data Source
    CJP  J-STAGE 
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