Optimal Arrangements of Tetracene Molecule Pairs for Fast Singlet Fission

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F19%3A00517398" target="_blank" >RIV/61388963:_____/19:00517398 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.journal.csj.jp/doi/10.1246/bcsj.20190229" target="_blank" >https://www.journal.csj.jp/doi/10.1246/bcsj.20190229</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1246/bcsj.20190229" target="_blank" >10.1246/bcsj.20190229</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Optimal Arrangements of Tetracene Molecule Pairs for Fast Singlet Fission

Popis výsledku v původním jazyce

In search for a qualitative understanding of the effects of molecular packing on singlet fission (SF) rate, a simplified version of the frontier orbital model is described and illustrated on a pair of tetracene molecules. To identify all favorable physically accessible pair geometries, all significant local maxima of the square of the electronic matrix element for SF have been located within the six-dimensional space of possible arrangements of two rigid bodies, using a grid of over 4.7 x 10(8) pair geometries. Those at which the molecules interpenetrate were excluded using a hard-sphere model. The effects of intermolecular interaction on the SF energy balance and thus its rate constant k(SF) were approximated using Marcus theory at each of the maxima using the same simplified version of the frontier orbital model. Starting at these local maxima, the pair geometries were optimized for maximum k(SF) and the 21 best are reported along with their computed Davydov splitting and triplet biexciton binding energies. The optimal pair structures at the resulting maxima follow qualitative rules published previously and further elaborated here.

Název v anglickém jazyce

Optimal Arrangements of Tetracene Molecule Pairs for Fast Singlet Fission

Popis výsledku anglicky

In search for a qualitative understanding of the effects of molecular packing on singlet fission (SF) rate, a simplified version of the frontier orbital model is described and illustrated on a pair of tetracene molecules. To identify all favorable physically accessible pair geometries, all significant local maxima of the square of the electronic matrix element for SF have been located within the six-dimensional space of possible arrangements of two rigid bodies, using a grid of over 4.7 x 10(8) pair geometries. Those at which the molecules interpenetrate were excluded using a hard-sphere model. The effects of intermolecular interaction on the SF energy balance and thus its rate constant k(SF) were approximated using Marcus theory at each of the maxima using the same simplified version of the frontier orbital model. Starting at these local maxima, the pair geometries were optimized for maximum k(SF) and the 21 best are reported along with their computed Davydov splitting and triplet biexciton binding energies. The optimal pair structures at the resulting maxima follow qualitative rules published previously and further elaborated here.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

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

Bulletin of the Chemical Society of Japan

ISSN

0009-2673

e-ISSN

—

Svazek periodika

92

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

JP - Japonsko

Počet stran výsledku

12

Strana od-do

1960-1971

Kód UT WoS článku

000496940100005

EID výsledku v databázi Scopus

2-s2.0-85074228889