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 π-donor/acceptor di-substituted molecular motor, R2,3-(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 R2,3-(NH2, CHO) motor. In summary, this theoretical study highlights the potential of OEEFs for improving the performance of molecular motors.
Skip Nav Destination
Article navigation
7 December 2024
Research Article|
December 02 2024
Enhancing optical absorbance and accelerating rotational speed in molecular motors through oriented external electric fields
Liang-Ting Wu
;
Liang-Ting Wu
(Conceptualization, Data curation, Methodology, Software, Visualization, Writing – original draft)
1
Department of Chemical Engineering, National Taiwan University of Science and Technology
, Taipei 106, Taiwan
Search for other works by this author on:
Santhanamoorthi Nachimuthu
;
Santhanamoorthi Nachimuthu
(Data curation, Methodology, Software, Writing – original draft, Writing – review & editing)
1
Department of Chemical Engineering, National Taiwan University of Science and Technology
, Taipei 106, Taiwan
Search for other works by this author on:
Jiří Kaleta
;
Jiří Kaleta
(Conceptualization, Funding acquisition, Supervision, Writing – review & editing)
2
Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences
, Flemingovo nám. 2, 16000 Prague 6, Czech Republic
Search for other works by this author on:
Jyh-Chiang Jiang
Jyh-Chiang Jiang
a)
(Conceptualization, Funding acquisition, Supervision, Writing – review & editing)
1
Department of Chemical Engineering, National Taiwan University of Science and Technology
, Taipei 106, Taiwan
a)Author to whom correspondence should be addressed: [email protected]. Telephone: +886-2-27376653. Fax: +886-2-27376644
Search for other works by this author on:
a)Author to whom correspondence should be addressed: [email protected]. Telephone: +886-2-27376653. Fax: +886-2-27376644
J. Chem. Phys. 161, 214301 (2024)
Article history
Received:
September 02 2024
Accepted:
November 14 2024
Citation
Liang-Ting Wu, Santhanamoorthi Nachimuthu, Jiří Kaleta, Jyh-Chiang Jiang; Enhancing optical absorbance and accelerating rotational speed in molecular motors through oriented external electric fields. J. Chem. Phys. 7 December 2024; 161 (21): 214301. https://doi.org/10.1063/5.0236934
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
182
Views
Citing articles via
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Freezing point depression of salt aqueous solutions using the Madrid-2019 model
Cintia P. Lamas, Carlos Vega, et al.
Related Content
An algorithm to find the optimal oriented external electrostatic field for annihilating a reaction barrier in a polarizable molecular system
J. Chem. Phys. (September 2023)
Investigating the accuracy of density functional methods for molecules in electric fields
J. Chem. Phys. (September 2023)