ArticleThe journal of physical chemistry. A2023
Excited-State Dynamics Simulations of a Light-Driven Molecular Motor in Solution.
Article in The journal of physical chemistry. A, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Complex and Unusual Excited-State Relaxation Dynamics of 9,9'-Bifluorenylidene Revealed by Comprehensive Time-Resolved Spectroscopy and MRSF-TDDFT Calculations.The journal of physical chemistry letters · 2026Article
- Effects of Nitro-Oxidative Stress on Biomolecules: Part 2-Reactive Molecular Dynamics Simulations.Biomolecules · 2025Review
- First principles prediction of wavelength-dependent isomerization quantum yields of a second-generation molecular nanomotor.Physical chemistry chemical physics : PCCP · 2025Article
- A Cost-Effective Computational Strategy for the Electronic Layout Characterization of a Second Generation Light-Driven Molecular Rotary Motor in Solution.Journal of computational chemistry · 2025Article
- Excited State Dynamics in Unidirectional Photochemical Molecular Motors.Journal of the American Chemical Society · 2024Review
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Molecular motors, where light can be transformed into motion, are promising in the design of nanomechanical devices. For applications, however, finding relationships between molecular motion and the environment is important. Here, we report the study of excited-state dynamics of an overcrowded alkene in solution using a hybrid quantum mechanics/molecular mechanics (QM/MM) approach combined with excited-state molecular dynamics simulations. Using QM/MM surface-hopping trajectories, we calculated time-resolved emission and transient absorption spectra. These show the rise of a short-lived Franck-Condon state, followed by the formation of a dark state in the first 150 fs before the molecular motor relaxes to the ground state in about 1 ps. From the analysis of radial distribution functions, we infer that the orientation of the solvent with respect to the molecular motor in the electronic excited state is similar to that in the ground state during the photoisomerization.
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Registered trials
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