Optimal arrangements of 1,3-diphenylisobenzofuran molecule pairs for fast singlet fission
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F19%3A00509458" target="_blank" >RIV/61388963:_____/19:00509458 - isvavai.cz</a>
Výsledek na webu
<a href="https://pubs.rsc.org/en/content/articlelanding/2019/PP/C9PP00283A#!divAbstract" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2019/PP/C9PP00283A#!divAbstract</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c9pp00283a" target="_blank" >10.1039/c9pp00283a</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Optimal arrangements of 1,3-diphenylisobenzofuran molecule pairs for fast singlet fission
Popis výsledku v původním jazyce
A simplified version of the frontier orbital model has been applied to pairs of C-2, C-2v, C-s, and C-1 symmetry 1,3-diphenylisobenzofuran rotamers to determine their best packing for fast singlet fission (SF). For each rotamer the square of the electronic matrix element for SF was calculated at 2.2 x 10(9) pair geometries and a few thousand most significant physically accessible local maxima were identified in the six-dimensional space of mutual arrangements. At these pair geometries, SF energy balance was evaluated, relative SF rate constants were approximated using Marcus theory, and the SF rate constant k(SF) was maximized by further optimization of the geometry of the molecular pair. The process resulted in 142, 67, 214, and 291 unique geometries for the C-2, C-2v, C-s, and C-1 symmetry molecular pairs, respectively, predicted to be superior to the C-2 symmetrized known crystal pair structure. These optimized pair geometries and their triplet biexciton binding energies are reported as targets for crystal engineering and/or covalent dimer synthesis, and as possible starting points for high-level pair geometry optimizations.
Název v anglickém jazyce
Optimal arrangements of 1,3-diphenylisobenzofuran molecule pairs for fast singlet fission
Popis výsledku anglicky
A simplified version of the frontier orbital model has been applied to pairs of C-2, C-2v, C-s, and C-1 symmetry 1,3-diphenylisobenzofuran rotamers to determine their best packing for fast singlet fission (SF). For each rotamer the square of the electronic matrix element for SF was calculated at 2.2 x 10(9) pair geometries and a few thousand most significant physically accessible local maxima were identified in the six-dimensional space of mutual arrangements. At these pair geometries, SF energy balance was evaluated, relative SF rate constants were approximated using Marcus theory, and the SF rate constant k(SF) was maximized by further optimization of the geometry of the molecular pair. The process resulted in 142, 67, 214, and 291 unique geometries for the C-2, C-2v, C-s, and C-1 symmetry molecular pairs, respectively, predicted to be superior to the C-2 symmetrized known crystal pair structure. These optimized pair geometries and their triplet biexciton binding energies are reported as targets for crystal engineering and/or covalent dimer synthesis, and as possible starting points for high-level pair geometry optimizations.
Klasifikace
Druh
J<sub>imp</sub> - Článek v periodiku v databázi Web of Science
CEP obor
—
OECD FORD obor
10403 - Physical chemistry
Návaznosti výsledku
Projekt
—
Návaznosti
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Ostatní
Rok uplatnění
2019
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Photochemical & Photobiological Sciences
ISSN
1474-905X
e-ISSN
—
Svazek periodika
18
Číslo periodika v rámci svazku
9
Stát vydavatele periodika
FR - Francouzská republika
Počet stran výsledku
13
Strana od-do
2112-2124
Kód UT WoS článku
000486042800004
EID výsledku v databázi Scopus
2-s2.0-85072056708