Enhancing optical absorbance and accelerating rotational speed in molecular motors through oriented external electric fields

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Enhancing optical absorbance and accelerating rotational speed in molecular motors through oriented external electric fields

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Enhancing optical absorbance and accelerating rotational speed in molecular motors through oriented external electric fields

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10401 - Organic chemistry

Projekt

<a href="/cs/project/GA20-13745S" target="_blank" >GA20-13745S: Mohou světlem poháněné molekulární motory pohybovat mikroskopickými objekty?</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2024

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

1089-7690

Svazek periodika

161

Číslo periodika v rámci svazku

21

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

214301

Kód UT WoS článku

001368895000002

EID výsledku v databázi Scopus

2-s2.0-85211400734