Peculiar Photoinduced Electron Transfer in Porphyrin-Fullerene Akamptisomers

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F19%3A00502939" target="_blank" >RIV/61388963:_____/19:00502939 - isvavai.cz</a>

Výsledek na webu

<a href="https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.201804999" target="_blank" >https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.201804999</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/chem.201804999" target="_blank" >10.1002/chem.201804999</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Peculiar Photoinduced Electron Transfer in Porphyrin-Fullerene Akamptisomers

Popis výsledku v původním jazyce

Porphyrin-fullerene dyads are promising candidates for organic photovoltaic devices. The electron-transfer (ET) properties of the molecular devices depend significantly on the mutual position of the donor and acceptor. Recently, a new type of molecular isomerism (akamptisomerism) has been discovered. In the present study, we explore how photoinduced ET can be modulated by passing from one akamptisomer to another. To this aim, four akamptisomers of the quinoxalinoporphyrin-[60]fullerene complex are selected for computational study. The most striking finding is that, depending on the isomer, the porphyrin unit in the dyad can act as either electron donor or electron acceptor. Thus, the stereoisomeric diversity allows one to change the direction of ET between the porphyrin and fullerene moieties. To understand the effect of akamptisomerism on the photoinduced ET processes, a detailed analysis of initial and final states involved in the ET is performed. The computed rate for charge separation is estimated to be in the region of 1-10 ns(-1). The formation of a long-living quinoxalinoporphyrin anion radical species is predicted.

Název v anglickém jazyce

Peculiar Photoinduced Electron Transfer in Porphyrin-Fullerene Akamptisomers

Popis výsledku anglicky

Porphyrin-fullerene dyads are promising candidates for organic photovoltaic devices. The electron-transfer (ET) properties of the molecular devices depend significantly on the mutual position of the donor and acceptor. Recently, a new type of molecular isomerism (akamptisomerism) has been discovered. In the present study, we explore how photoinduced ET can be modulated by passing from one akamptisomer to another. To this aim, four akamptisomers of the quinoxalinoporphyrin-[60]fullerene complex are selected for computational study. The most striking finding is that, depending on the isomer, the porphyrin unit in the dyad can act as either electron donor or electron acceptor. Thus, the stereoisomeric diversity allows one to change the direction of ET between the porphyrin and fullerene moieties. To understand the effect of akamptisomerism on the photoinduced ET processes, a detailed analysis of initial and final states involved in the ET is performed. The computed rate for charge separation is estimated to be in the region of 1-10 ns(-1). The formation of a long-living quinoxalinoporphyrin anion radical species is predicted.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2019

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Chemistry - A European Journal

ISSN

0947-6539

e-ISSN

—

Svazek periodika

25

Číslo periodika v rámci svazku

10

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

9

Strana od-do

2577-2585

Kód UT WoS článku

000459811800027

EID výsledku v databázi Scopus

2-s2.0-85060256426