"On-The-Fly" Non-Adiabatic Dynamics Simulations on Photoinduced Ring-Closing Reaction of a Nucleoside-Based Diarylethene Photoswitch.

Dong-Hui Xu, Laicai Li, Xiang-Yang Liu, Ganglong Cui

Abstract read

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Article in Molecules (Basel, Switzerland), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

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1citing papers in PubMed

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1 citing paper in PubMed.

Resource Estimates for Excited-State Calculations of Diarylethenes on Fault-Tolerant Photonic Quantum Computers.ACS omega · 2025
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Authors and funding

4 authors.

Dong-Hui XuCollege of Chemistry and Material Science, Sichuan Normal University, Chengdu 610068, China.

Laicai LiCollege of Chemistry and Material Science, Sichuan Normal University, Chengdu 610068, China.

Xiang-Yang LiuCollege of Chemistry and Material Science, Sichuan Normal University, Chengdu 610068, China.

Ganglong CuiKey Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China.

Funding

National Natural Science Foundation of China 22003043

6 · The paper itself

Abstract

Nucleoside-based diarylethenes are emerging as an especial class of photochromic compounds that have potential applications in regulating biological systems using noninvasive light with high spatio-temporal resolution. However, relevant microscopic photochromic mechanisms at atomic level of these novel diarylethenes remain to be explored. Herein, we have employed static electronic structure calculations (MS-CASPT2//M06-2X, MS-CASPT2//SA-CASSCF) in combination with non-adiabatic dynamics simulations to explore the related photoinduced ring-closing reaction of a typical nucleoside-based diarylethene photoswitch, namely, PS-IV. Upon excitation with UV light, the open form PS-IV can be excited to a spectroscopically bright S

Indexed as

ElectronicsEthylenesModels, StatisticalMolecular Dynamics SimulationNucleosidesPhotochemistryQuantum TheorySpectrophotometry, UltravioletethyleneEthylenesNucleosidesexcited statesnon-adiabatic dynamics simulationnucleoside-based diarylethene photoswitchphotochromismphotoinduced ring closing reaction

Identifiers

PMID34066431

DOI10.3390/molecules26092724

PMCPMC8125013

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