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Russian Journal of Physical Chemistry A

, Volume 93, Issue 8, pp 1537–1542 | Cite as

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

  • Reza GhiasiEmail author
  • Ali Zamani
  • Mostafa Khademi Shamami
STRUCTURE OF MATTER AND QUANTUM CHEMISTRY
  • 8 Downloads

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.

Keywords:

(tricarbonylchromium)benzoic acids pKa substituent effect conductor-like polarized continuum model (CPCM) natural bond orbital (NBO) quantum theory of atoms in molecules (QTAIM) 

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Copyright information

© Pleiades Publishing, Ltd. 2019

Authors and Affiliations

  • Reza Ghiasi
    • 1
    Email author
  • Ali Zamani
    • 2
  • Mostafa Khademi Shamami
    • 3
  1. 1.Department of Chemistry, East Tehran Branch, Islamic Azad UniversityTehranIran
  2. 2.Department of Chemistry, Science and Research Branch, Islamic Azad UniversityTehranIran
  3. 3.Young Researchers and Elite Club, East Tehran Branch, Islamic Azad UniversityTehranIran

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