Assessing the Dynamics of Hemithioindigo-Based Photoswitches Using Multistate Molecular Mechanics

Harrer E, Müller C, Dube H, Zahn D (2025)

Publication Type: Journal article

Publication year: 2025

Journal

Article Number: acs.jpca.5c04082

DOI: 10.1021/acs.jpca.5c04082

Abstract

We outline a multistate molecular mechanics model for describing hemithioindigo-based photoswitches in the ground and excited (T1) states, respectively. While retaining near quantum mechanical accuracy of the related Born–Oppenheimer potential energy profiles, the computational efficiency of our approach offers ns-scale molecular dynamics simulation runs featuring extended statistics of complex systems. Contrasting a series of different environments, we elucidate the explicit solvent effect on Z-E switching from the triplet-surface in terms of both energetics and kinetic aspects. Using thousands of trajectories, isomerization ratios and vibrational relaxation times are directly assessed from statistical sampling. On this basis, in-depth mechanistic understanding is achieved via trajectory committor analyses that unravel the key descriptors of the Z–E isomerization process.

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APA:

Harrer, E., Müller, C., Dube, H., & Zahn, D. (2025). Assessing the Dynamics of Hemithioindigo-Based Photoswitches Using Multistate Molecular Mechanics. Journal of Physical Chemistry A. https://doi.org/10.1021/acs.jpca.5c04082

MLA:

Harrer, Elias, et al. "Assessing the Dynamics of Hemithioindigo-Based Photoswitches Using Multistate Molecular Mechanics." Journal of Physical Chemistry A (2025).

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