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The influence of benzene rings on aromatic pathways in the porphyrins
Author(s) -
Valiev Rashid R.,
Cherepanov Victor N.
Publication year - 2013
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24523
Subject(s) - porphyrin , benzene , aromaticity , phthalocyanine , chemistry , ring current , ring (chemistry) , current (fluid) , molecule , base (topology) , current density , crystallography , photochemistry , magnetic field , physics , organic chemistry , thermodynamics , mathematics , quantum mechanics , earth's magnetic field , mathematical analysis
Magnetically induced current density for tetraazaporphyrins (H 2 ATP), phthalocyanine (H 2 Pc), and tetrabenzoporphyrin (H 2 TBP) molecules has been computed. The calculated current strengths for H 2 ATP and H 2 TBP 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 H 2 Pc (21.7 nA/T). The joining of benzene rings to free base porphyrin and to H 2 ATP causes to appear the additional weak ring current densities. The H 2 Pc have a degree of aromaticity less than porphyrins according to magnetic criterion. © 2013 Wiley Periodicals, Inc.