Тип публикации: статья из журнала
Год издания: 2012
Идентификатор DOI: 10.1134/S0036024412100159
Ключевые слова: porphyrins, sandwich complexes, electron structure, thermodynamic stability, Electrical conductors, Electron structures, Metalloporphyrins, Quantum chemistry, Polymers
Аннотация: 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 Показать полностьюthe 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.
Журнал: RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
Выпуск журнала: Vol. 86, Is. 10
Номера страниц: 1567-1569
ISSN журнала: 00360244
Место издания: NEW YORK
Издатель: MAIK NAUKA/INTERPERIODICA/SPRINGER