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Моделирование кинетики сверхбыстрого разделения и рекомбинации зарядов в возбужденных цинк-порфиринах

Моделирование кинетики сверхбыстрого разделения и рекомбинации зарядов в возбужденных цинк-порфиринах

Abstract

The intramolecular charge separation from the second singlet excited state of Zn-porphyrin derivatives and subsequent charge recombination into the first singlet excited state have been explored. In the framework of the model considered the influence of the medium reorganization energy and dynamic properties of the solvent on the yield of products are investigated. Simulations of the chargeseparated state population dynamics allow reproducing the experimentally observed features of the kinetics in Zn-porphyrin derivatives

В работе исследовано внутримолекулярное разделение зарядов из второго синглетного возбужденного состояния в производных Zn-порфиринах и последующая рекомбинация зарядов в первое синглетное возбужденное состояние. В рамках рассматриваемой модели изучено влияние энергии реорганизации среды и динамических свойств растворителя на выход продуктов. Моделирование кинетики населенности состояния с разделенными зарядами позволяет воспроизвести экспериментально наблюдаемые особенности кинетики в производных Zn-порфиринах.

Keywords

ВТОРОЕ ВОЗБУЖДЕННОЕ СОСТОЯНИЕ, ФОТОИНДУЦИРОВАННЫЙ ПЕРЕНОС ЭЛЕКТРОНА, ГОРЯЧИЕ ПЕРЕХОДЫ, РЕЛАКСАЦИЯ РАСТВОРИТЕЛЯ, МОЛЕКУЛЯРНЫЙ ПЕРЕКЛЮЧАТЕЛЬ

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average
gold