Captodatively Stabilized Biradicaloids as Chromophores for Singlet Fission

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F15%3A00443287" target="_blank" >RIV/61388963:_____/15:00443287 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1021/ja5070476" target="_blank" >http://dx.doi.org/10.1021/ja5070476</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/ja5070476" target="_blank" >10.1021/ja5070476</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Captodatively Stabilized Biradicaloids as Chromophores for Singlet Fission

Popis výsledku v původním jazyce

Singlet fission offers an opportunity to improve solar cell efficiency, but its practical use is hindered by the limited number of known efficient materials. We look for chromophores that satisfy the desirable but rarely encountered adiabatic energy conditions, E(T-2) - E(S-0) > E(S-1) - E(S-0) approximate to 2[E(T-1) - E(S-0)], and are small enough to permit highly accurate calculations. We provide a rationale for the use of captodative biradicaloids, i.e., biradicals stabilized by direct interaction between their radical centers, which carry both an acceptor and a donor group. A computation of vertical excitation energies of 14 structures of this type by time-dependent density functional theory (TD-DFT) yielded 11 promising candidates. The vertical excitation energies from S0 and T1 were recalculated by complete-active-space second-order perturbation theory (CASPT2), and five of the compounds met the above energy criteria. Their adiabatic excitation energies from the S-0 into the S-1

Název v anglickém jazyce

Captodatively Stabilized Biradicaloids as Chromophores for Singlet Fission

Popis výsledku anglicky

Singlet fission offers an opportunity to improve solar cell efficiency, but its practical use is hindered by the limited number of known efficient materials. We look for chromophores that satisfy the desirable but rarely encountered adiabatic energy conditions, E(T-2) - E(S-0) > E(S-1) - E(S-0) approximate to 2[E(T-1) - E(S-0)], and are small enough to permit highly accurate calculations. We provide a rationale for the use of captodative biradicaloids, i.e., biradicals stabilized by direct interaction between their radical centers, which carry both an acceptor and a donor group. A computation of vertical excitation energies of 14 structures of this type by time-dependent density functional theory (TD-DFT) yielded 11 promising candidates. The vertical excitation energies from S0 and T1 were recalculated by complete-active-space second-order perturbation theory (CASPT2), and five of the compounds met the above energy criteria. Their adiabatic excitation energies from the S-0 into the S-1

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Journal of the American Chemical Society

ISSN

0002-7863

e-ISSN

—

Svazek periodika

137

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

165-172

Kód UT WoS článku

000348483500042

EID výsledku v databázi Scopus

2-s2.0-84921021599