Strategies for the Design of PEDOT Analogues Unraveled: the Use of Chalcogen Bonds and σ-Holes
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F23%3A00571982" target="_blank" >RIV/61388963:_____/23:00571982 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1021/acs.jpca.2c08965" target="_blank" >https://doi.org/10.1021/acs.jpca.2c08965</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpca.2c08965" target="_blank" >10.1021/acs.jpca.2c08965</a>
Alternative languages
Result language
angličtina
Original language name
Strategies for the Design of PEDOT Analogues Unraveled: the Use of Chalcogen Bonds and σ-Holes
Original language description
In this theoretical study, we set out to demonstrate the substitution effect of PEDOT analogues on planarity as an intrinsic indicator for electronic performance. We perform a quantum mechanical (DFT) study of PEDOT and analogous model systems and demonstrate the usefulness of the ωB97X-V functional to simulate chalcogen bonds and other noncovalent interactions. We confirm that the chalcogen bond stabilizes the planar conformation and further visualize its presence via the electrostatic potential surface. In comparison to the prevalent B3LYP, we gain 4-fold savings in computational time and simulate model systems of up to a dodecamer. Implications for design of conductive polymers can be drawn from the results, and an example for self-doped polymers is presented where modulation of the strength of the chalcogen bond plays a significant role.
Czech name
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Czech description
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Classification
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
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2023
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
1520-5215
Volume of the periodical
127
Issue of the periodical within the volume
17
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
3779-3787
UT code for WoS article
000974971900001
EID of the result in the Scopus database
2-s2.0-85154049746