Competing Isomerization Channels and Rotor Selectivity in a Third-Generation Molecular Motor: Insights from Nonadiabatic Dynamics
4 affiliations
- 1China University of Mining and Technology , , , ,
- 2Zhejiang Changshan Textile Co., Ltd , , ,
- 3Henan Institute of Technology , , ,
- 4Xi’an Jiaotong University , , ,
Abstract
Third-generation light-driven molecular motors, characterized by a unique double-rotor architecture, represent a pivotal advancement in nanotechnology. Recently, a novel third-generation molecular motor based on bridged-isoindigo has been proposed. However, the microscopic mechanism behind its ultrafast photoisomerization remains to be explored. In this work, nonadiabatic molecular dynamics simulations at the semiempirical OM2/MRCI level were employed to investigate the excited-state dynamics of a third-generation molecular motor, starting from the ESZS configuration. The simulation reveals five competitive isomerization channels, identifies new ways to directly reach the stable configuration, and confirms the mechanical coupling between the central stator and the rotor. We demonstrate that the isomerization is kinetically biased toward the lower rotor due to the greater energetic accessibility of its associated conical intersections. Furthermore, our results attribute the modest overall quantum yield (16.5%) to a dominant “geometric preservation” decay channel and confirm the existence of an intermediate dark state preceding the nonadiabatic transition.
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BibTeX
@article{pang2026competing,
title = {{Competing Isomerization Channels and Rotor Selectivity in a Third-Generation Molecular Motor: Insights from Nonadiabatic Dynamics}},
author = {Xiaojuan Pang and Chenghao Yang and Xueyan Cui and Yi Zhang and Chenwei Jiang and Ningbo Zhang},
journal = {ACS Omega},
year = {2026},
month = oct,
doi = {10.1021/acsomega.6c07144},
url = {https://pubs.acs.org/acsodf/article/11/41/63423/5444970/Competing-Isomerization-Channels-and-Rotor},
note = {CC BY-NC-ND 4.0},
}
RIS
TY - JOUR
TI - Competing Isomerization Channels and Rotor Selectivity in a Third-Generation Molecular Motor: Insights from Nonadiabatic Dynamics
AU - Xiaojuan Pang
AU - Chenghao Yang
AU - Xueyan Cui
AU - Yi Zhang
AU - Chenwei Jiang
AU - Ningbo Zhang
PY - 2026
DA - 2026/10/06
JO - ACS Omega
DO - 10.1021/acsomega.6c07144
UR - https://pubs.acs.org/acsodf/article/11/41/63423/5444970/Competing-Isomerization-Channels-and-Rotor
AB - Third-generation light-driven molecular motors, characterized by a unique double-rotor architecture, represent a pivotal advancement in nanotechnology. Recently, a novel third-generation molecular motor based on bridged-isoindigo has been proposed. However, the microscopic mechanism behind its ultrafast photoisomerization remains to be explored. In this work, nonadiabatic molecular dynamics simulations at the semiempirical OM2/MRCI level were employed to investigate the excited-state dynamics of a third-generation molecular motor, starting from the ESZS configuration. The simulation reveals five competitive isomerization channels, identifies new ways to directly reach the stable configuration, and confirms the mechanical coupling between the central stator and the rotor. We demonstrate that the isomerization is kinetically biased toward the lower rotor due to the greater energetic accessibility of its associated conical intersections. Furthermore, our results attribute the modest overall quantum yield (16.5%) to a dominant “geometric preservation” decay channel and confirm the existence of an intermediate dark state preceding the nonadiabatic transition.
SN - 2470-1343
ER -