The influence of benzene rings on aromatic pathways in the porphyrins
Article first published online: 2 AUG 2013
Copyright © 2013 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Volume 113, Issue 23, pages 2563–2567, 5 December 2013
How to Cite
How to cite this article: Int. J. Quantum Chem. 2013, 113, 2563–2567. DOI: 10.1002/qua.24523, .
- Issue published online: 22 OCT 2013
- Article first published online: 2 AUG 2013
- Manuscript Accepted: 17 JUL 2013
- Manuscript Revised: 2 JUL 2013
- Manuscript Received: 29 MAY 2013
- RFBR. Grant Numbers: 11-02-98019r, 12-02-90008, N14.518.11.7038
- ab initio calculation;
- magnetic properties;
- porphyrins• current density
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 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.