From Ordinary to Blue Emission in Peralkylated n-Oligosilanes: The Calculated Structure of Delocalized and Localized Singlet Excitons
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F14%3A00438225" target="_blank" >RIV/61388963:_____/14:00438225 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/jp504805y" target="_blank" >http://dx.doi.org/10.1021/jp504805y</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp504805y" target="_blank" >10.1021/jp504805y</a>
Alternative languages
Result language
angličtina
Original language name
From Ordinary to Blue Emission in Peralkylated n-Oligosilanes: The Calculated Structure of Delocalized and Localized Singlet Excitons
Original language description
Excited singlet state structures believed to be responsible for the Franck-Condon-allowed and the strongly Stokes-shifted (blue) emissions in linear permethylated oligosilanes (SinMe(2n+2)) have been found and characterized with time-dependent density functional (TD-DFT) methods for chain lengths 4 <= n <= 16. For chain lengths with n > 7, the S1 relaxed structures closely resemble the S0 equilibrium structures where all valence angles are tetrahedral and all backbone dihedral angles are transoid. At chain lengths with n < 8 more strongly distorted structures with one long Si-Si bond built from silicon 3p orbitals are encountered. The large Stokes shift is due more to a large destabilization of the ground state than the relaxation in the S1 excited state. For n > 7, both types of minima were located, exactly reproducing the borderline between the large-radius and the small-radius self-trapped excitons known from experiments.
Czech name
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Czech description
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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
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Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2014
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 Physical Chemistry A
ISSN
1089-5639
e-ISSN
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Volume of the periodical
118
Issue of the periodical within the volume
45
Country of publishing house
US - UNITED STATES
Number of pages
16
Pages from-to
10538-10553
UT code for WoS article
000344976900028
EID of the result in the Scopus database
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