|
|||||
|
|
Thermodynamic stability and electron structure of polymeric sandwich complexes of porphyrins with different metals |
|
| Authors: | A. A. Kuzubov P. O. Krasnov N. Yu. Ignatova A. S. Fedorov F. N. Tomilin |
| Affiliation: | 1. Siberian Federal University, Krasnoyarsk, 660041, Russia 2. Kirensky Institute of Physics, Russian Academy of Sciences, Siberian Branch, Krasnoyarsk, 660036, Russia 3. Siberian State Technological University, Krasnoyarsk, 660049, Russia |
| Abstract: | 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 |
| Keywords: | |
| 本文献已被 SpringerLink 等数据库收录！ | |