Captodatively Stabilized Biradicaloids as Chromophores for Singlet Fission
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Captodatively Stabilized Biradicaloids as Chromophores for Singlet Fission
Original language description
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
Czech name
—
Czech description
—
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
—
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of the American Chemical Society
ISSN
0002-7863
e-ISSN
—
Volume of the periodical
137
Issue of the periodical within the volume
1
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
165-172
UT code for WoS article
000348483500042
EID of the result in the Scopus database
2-s2.0-84921021599