Thermodynamic stability and electron structure of polymeric sandwich complexes of porphyrins with different metals

The thermodynamic stability of different conformers of the polymeric sandwich structures of metalloporphyrins (MeP) is studied by means of quantum chemistry. The possibility of forming stable layered BaP, SrP, ScP, YP, and ZrP structures with shielded and retarded conformation is demonstrated. Shiel...

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Bibliographic Details
Published in:Russian Journal of Physical Chemistry A 2012-10, Vol.86 (10), p.1567-1569
Main Authors: Kuzubov, A. A., Krasnov, P. O., Ignatova, N. Yu, Fedorov, A. S., Tomilin, F. N.
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Physical Chemistry
Structure of Matter and Quantum Chemistry
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Summary:The thermodynamic stability of different conformers of the polymeric sandwich structures of metalloporphyrins (MeP) is studied by means of quantum chemistry. The possibility of forming stable layered BaP, SrP, ScP, YP, and ZrP structures with shielded and retarded conformation is demonstrated. Shielded conformers are preferable in the case of SrP, BaP, and ScP complexes, while retarded conformers are most advantageous for YP and ZrP complexes. Based on the results from calculating the electron structure of the investigated compounds, we find that SrP and BaP are semiconductors and ScP, YP, and ZrP are electrical conductors
ISSN:0036-0244
1531-863X
DOI:10.1134/S0036024412100159