Guidance for Mutual Disposition of Chromophores for Singlet Fission

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F16%3A00458690" target="_blank" >RIV/61388963:_____/16:00458690 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1002/ijch.201500054" target="_blank" >http://dx.doi.org/10.1002/ijch.201500054</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/ijch.201500054" target="_blank" >10.1002/ijch.201500054</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Guidance for Mutual Disposition of Chromophores for Singlet Fission

Popis výsledku v původním jazyce

The choice of chromophores and of their mutual geometrical arrangement for optimized singlet fission (SF) rates are considered. The electronic matrix element that enters the Fermi golden rule for the rate of SF is worked out algebraically for a simple model, but the density of states factor is not analyzed here. The model treats only the highest occupied and lowest unoccupied orbitals of the partners. It provides an approximate formula that requires only the knowledge of the expansion coefficients of these orbitals and of overlap integrals between atomic orbitals on the partners to obtain an estimate of the electronic matrix element. An illustrative application to a pair of ethylene molecules suggests that favored geometries will be those in which one of the AOs on the first ethylene overlaps with both AOs on the second ethylene, while the other AO on the first ethylene overlaps with at least one, and preferably both, AOs of the second ethylene as little as possible.

Název v anglickém jazyce

Guidance for Mutual Disposition of Chromophores for Singlet Fission

Popis výsledku anglicky

The choice of chromophores and of their mutual geometrical arrangement for optimized singlet fission (SF) rates are considered. The electronic matrix element that enters the Fermi golden rule for the rate of SF is worked out algebraically for a simple model, but the density of states factor is not analyzed here. The model treats only the highest occupied and lowest unoccupied orbitals of the partners. It provides an approximate formula that requires only the knowledge of the expansion coefficients of these orbitals and of overlap integrals between atomic orbitals on the partners to obtain an estimate of the electronic matrix element. An illustrative application to a pair of ethylene molecules suggests that favored geometries will be those in which one of the AOs on the first ethylene overlaps with both AOs on the second ethylene, while the other AO on the first ethylene overlaps with at least one, and preferably both, AOs of the second ethylene as little as possible.

Druh

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

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

<a href="/cs/project/GA15-19143S" target="_blank" >GA15-19143S: Singletové štěpení</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2016

Kód důvěrnosti údajů

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

Název periodika

Israel Journal of Chemistry

ISSN

0021-2148

e-ISSN

—

Svazek periodika

56

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

IL - Stát Izrael

Počet stran výsledku

11

Strana od-do

96-106

Kód UT WoS článku

000369233800016

EID výsledku v databázi Scopus

2-s2.0-84957049428