Molecular Structure Features and Acid-Base Ionization of the 5-(4`-Aminophenyl)-10,15,20-tris(4`-sulfophenyl)porphine Conjugate with H-acid in Water

@article{Sheinin2020MolecularSF,
  title={Molecular Structure Features and Acid-Base Ionization of the 5-(4`-Aminophenyl)-10,15,20-tris(4`-sulfophenyl)porphine Conjugate with H-acid in Water},
  author={Vladimir B. Sheinin and Dmitri A. Ivanov and Olga M. Kulikova and Oscar I. Koifman},
  journal={Macroheterocycles},
  year={2020}
}
Using the DFT/B3LYP/6-31G(d,p) method, the relationship between molecular structure and acid-base properties of water-soluble conjugate obtained by azo coupling of the diazonium cation of 5-(4’-aminophenyl)-10,15,20-tris(4’sulfonatophenyl)porphine with 1-amino-8-naphtholate-3,6-disulfonate (H-acid) in alkaline medium was analyzed. It was shown that a stable form of the pentanion of this azo compound is the hydrazone trans-tautomer with 1,2-quinoid structure of the H-fragment. The most acidic is… 

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