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Excited-State Dynamics Simulations of a Light-Driven Molecular Motor in Solution
[Image: see text] 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...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2023
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10658450/ https://www.ncbi.nlm.nih.gov/pubmed/37917883 http://dx.doi.org/10.1021/acs.jpca.3c05841 |
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author | Wen, Jin Mai, Sebastian González, Leticia |
author_facet | Wen, Jin Mai, Sebastian González, Leticia |
author_sort | Wen, Jin |
collection | PubMed |
description | [Image: see text] 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. |
format | Online Article Text |
id | pubmed-10658450 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-106584502023-11-20 Excited-State Dynamics Simulations of a Light-Driven Molecular Motor in Solution Wen, Jin Mai, Sebastian González, Leticia J Phys Chem A [Image: see text] 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. American Chemical Society 2023-11-02 /pmc/articles/PMC10658450/ /pubmed/37917883 http://dx.doi.org/10.1021/acs.jpca.3c05841 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Wen, Jin Mai, Sebastian González, Leticia Excited-State Dynamics Simulations of a Light-Driven Molecular Motor in Solution |
title | Excited-State Dynamics
Simulations of a Light-Driven
Molecular Motor in Solution |
title_full | Excited-State Dynamics
Simulations of a Light-Driven
Molecular Motor in Solution |
title_fullStr | Excited-State Dynamics
Simulations of a Light-Driven
Molecular Motor in Solution |
title_full_unstemmed | Excited-State Dynamics
Simulations of a Light-Driven
Molecular Motor in Solution |
title_short | Excited-State Dynamics
Simulations of a Light-Driven
Molecular Motor in Solution |
title_sort | excited-state dynamics
simulations of a light-driven
molecular motor in solution |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10658450/ https://www.ncbi.nlm.nih.gov/pubmed/37917883 http://dx.doi.org/10.1021/acs.jpca.3c05841 |
work_keys_str_mv | AT wenjin excitedstatedynamicssimulationsofalightdrivenmolecularmotorinsolution AT maisebastian excitedstatedynamicssimulationsofalightdrivenmolecularmotorinsolution AT gonzalezleticia excitedstatedynamicssimulationsofalightdrivenmolecularmotorinsolution |