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Theoretical Study of Substituent Effect on the pKa Values of Cr(CO)3(para-XC6H4COOH) Complexes

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Abstract

In this investigation substituent effect on the pKa values of the Cr(CO)3(para-XC6H4COOH) complexes (X = NH2, OH, H, F, Cl, CN, NO2) was demonstrated at the wB97XD/6-311G(d,p) level of theory through aqueous phase calculation. The conductor-like polarized continuum model (CPCM) was used for calculation in solution phase. The CPCM calculations were accompanied with SMD-Coulomb atomic radii. The linear correlation relationships that can be established between the calculated pKa values with Hammett constants and deprotonating energy were analyzed. Also, the atomic charges of the acidic proton were calculated through QTAIM and NBO methods and their correlations with the obtained pKa values were studied.

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Authors and Affiliations

  1. Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran

    Reza Ghiasi

  2. Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran

    Ali Zamani

  3. Young Researchers and Elite Club, East Tehran Branch, Islamic Azad University, Tehran, Iran

    Mostafa Khademi Shamami

Authors
  1. Reza Ghiasi
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  2. Ali Zamani
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  3. Mostafa Khademi Shamami
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Correspondence to Reza Ghiasi.

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Reza Ghiasi, Zamani, A. & Shamami, M.K. Theoretical Study of Substituent Effect on the pKa Values of Cr(CO)3(para-XC6H4COOH) Complexes. Russ. J. Phys. Chem. 93, 1537–1542 (2019). https://doi.org/10.1134/S0036024419080247

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  • DOI: https://doi.org/10.1134/S0036024419080247

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