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

Описание

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.

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Издание

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

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