Optimal arrangements of 1,3-diphenylisobenzofuran molecule pairs for fast singlet fission

Result code in 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>
Result on the web
<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>

Result language
angličtina
Original language name
Optimal arrangements of 1,3-diphenylisobenzofuran molecule pairs for fast singlet fission
Original language description
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.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry

Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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