ArticleThe journal of physical chemistry letters2023
Ab Initio Simulation of the Ultrafast Circular Dichroism Spectrum of Provitamin D Ring-Opening.
Article in The journal of physical chemistry letters, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
4 citing papers in PubMed.
- Vitamin D in Photosynthetic Organisms and Fungi: Sterol Photochemistry, UV-B Availability, and Biofortification Potential.Current issues in molecular biology · 2026Review
- First principles prediction of wavelength-dependent isomerization quantum yields of a second-generation molecular nanomotor.Physical chemistry chemical physics : PCCP · 2025Article
- Membrane Stabilization of Helical Previtamin D Conformers as Possible Enhancement of Vitamin D Photoproduction.The journal of physical chemistry. B · 2024Article
- Time-Resolved Circular Dichroism in Molecules: Experimental and Theoretical Advances.Molecules (Basel, Switzerland) · 2024Review
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Authors and funding
3 authors.
Funding
Abstract
We present a method to simulate ultrafast pump-probe time-resolved circular dichroism (TRCD) spectra based on time-dependent density functional theory trajectory surface hopping. The method is applied to simulate the TRCD spectrum along the photoinduced ring-opening of provitamin D. Simulations reveal that the initial decay of the signal is due to excited state relaxation, forming the rotationally flexible previtamin D. We further show that oscillations in the experimental TRCD spectrum arise from isomerizations between previtamin D rotamers with different chirality, which are associated with the helical conformation of the triene unit. We give a detailed description of the formation dynamics of different rotamers, playing a key role in the natural regulation of vitamin D photosynthesis. Going beyond the sole extraction of decay rates, simulations greatly increase the amount of information that can be retrieved from ultrafast TRCD, making it a sensitive tool to unravel details in the subpicosecond dynamics of photoinduced chirality changes.
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Registered trials
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