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Wiley, International Journal of Quantum Chemistry, 23(113), p. 2563-2567, 2013

DOI: 10.1002/qua.24523

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The Influence of Benzene Rings on Aromatic Pathways in the Porphyrins

Journal article published in 2013 by Rashid R. Valiev ORCID, Victor N. Cherepanov
This paper is available in a repository.
This paper is available in a repository.

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Abstract

Magnetically induced current density for tetraazaporphyrins (H2ATP), phthalocyanine (H2Pc), and tetrabenzoporphyrin (H2TBP) molecules has been computed. The calculated current strengths for H2ATP and H2TBP were found to be close to these of free base porphyrin (27 nA/T). The current strengths appeared to have greater value than the same ones for H2Pc (21.7 nA/T). The joining of benzene rings to free base porphy-rin and to H2ATP causes to appear the additional weak ring current densities. The H2Pc have a degree of aromaticity less than porphyrins according to magnetic criterion.