The influence of benzene rings on aromatic pathways in the porphyrins

Rashid R. Valiev, Victor N. Cherepanov

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

Magnetically induced current density for tetraazaporphyrins (H 2ATP), 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 porphyrin 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. © 2013 Wiley Periodicals, Inc. The influence of an external magnetic field on electrons of aromatic and anti-aromatic molecules is the reason for the appearance of diamagnetic and paramagnetic ring currents. The contribution of diamagnetic ring currents dominates in aromatic molecules, while that of paramagnetic ring currents dominates in anti-aromatic molecules. The paths of the currents within porphyrinoids macrocycles in their subrings are explored by using quantum chemical calculations.

Original languageEnglish
Pages (from-to)2563-2567
Number of pages5
JournalInternational Journal of Quantum Chemistry
Volume113
Issue number23
DOIs
Publication statusPublished - 6 Aug 2013

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Keywords

  • ab initio calculation
  • magnetic properties
  • porphyrins• current density

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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