Enhancing optical absorbance and accelerating rotational speed in molecular motors through oriented external electric fields
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F24%3A00602590" target="_blank" >RIV/61388963:_____/24:00602590 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1063/5.0236934" target="_blank" >https://doi.org/10.1063/5.0236934</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/5.0236934" target="_blank" >10.1063/5.0236934</a>
Alternative languages
Result language
angličtina
Original language name
Enhancing optical absorbance and accelerating rotational speed in molecular motors through oriented external electric fields
Original language description
Accelerating the rotational speed of light-driven molecular motors is among the foremost concerns in molecular machine research, as this speed directly influences the performance of a motor. Controlling the motor's rotation is crucial for practical applications, and using an oriented external electric field (OEEF) represents a feasible method to achieve this objective. We have investigated the impact of an OEEF on the optical and kinetic properties of a novel pi-donor/acceptor di-substituted molecular motor, R-2,R-3-(NH2, CHO). We employed density functional theory (DFT) and time-dependent DFT methods to analyze the electronic excitation and thermal isomerization behavior. Our results demonstrate that the absorption wavelength, absorption efficiency of the motor, and rate constant of the thermal isomerization reaction can be adjusted by applying OEEFs, which are predictable based on the dipole moment and polarizability of the molecules under consideration. In particular, we observed a shift in the absorption wavelength toward longer ranges, an enhancement in light absorption intensity, and an acceleration in the rotation rate when applying a weak positive directional external electric field to the R-2,R-3-(NH2, CHO) motor. In summary, this theoretical study highlights the potential of OEEFs for improving the performance of molecular motors.
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
10401 - Organic chemistry
Result continuities
Project
<a href="/en/project/GA20-13745S" target="_blank" >GA20-13745S: Could light-driven molecular motors propel microscopic objects?</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2024
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 Chemical Physics
ISSN
0021-9606
e-ISSN
1089-7690
Volume of the periodical
161
Issue of the periodical within the volume
21
Country of publishing house
US - UNITED STATES
Number of pages
12
Pages from-to
214301
UT code for WoS article
001368895000002
EID of the result in the Scopus database
2-s2.0-85211400734