Competing Photoisomerization and Excited-State Intramolecular Proton Transfer in a Visible-Light-Driven Salicylidene Schiff Base Functionalized Molecular Motor: Insights from Ultrafast Nonadiabatic Dynamics Simulations.

Xiaojuan Pang, Yue Yan, Xueyan Cui, Ningbo Zhang

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Article in International journal of molecular sciences, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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1 · What the graph read from it

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5 · Who and what money

Authors and funding

4 authors.

Xiaojuan PangSchool of Materials Science and Physics, China University of Mining and Technology, Xuzhou 221116, China.ORCID 0009-0007-7351-751X

Yue YanSchool of Materials Science and Physics, China University of Mining and Technology, Xuzhou 221116, China.

Xueyan CuiDepartment of Science, Henan Institute of Technology, Xinxiang 453003, China.

Ningbo ZhangSchool of Mines, China University of Mining and Technology, Xuzhou 221116, China.

Funding

China University of Mining and Technology 2025WLJCRCZL268National Natural Science Foundation of China 12204532, and 52174137Natural Science Foundation of Jiangsu Province BK20200648

6 · The paper itself

Abstract

We investigate the ultrafast dynamics of a visible-light-driven salicylaldehyde Schiff base-functionalized molecular motor using non-adiabatic molecular dynamics (NAMD) at the orthogonalization-corrected method 2 and the multireference configuration interaction (OM2/MRCI) level. Results reveal a dynamic competitive interplay between E → Z photoisomerization and excited-state intramolecular proton transfer (ESIPT). Importantly, we reveal a direct coupling mechanism between double-bond rotation and proton transfer: within a critical 500-900 fs window, ESIPT transiently stalls rotor rotation while modulating the central double-bond order. The S

Indexed as

AldehydesLightMolecular Dynamics SimulationProtonsIsomerismPhotochemical ProcessesSchiff BasesAldehydesProtonssalicylaldehydeSchiff Basesexcited-state intramolecular proton transfer (ESIPT)nonadiabatic molecular dynamicsphotoisomerizationultrafast photodynamicsvisible-light-driven molecular motor

Identifiers

PMID42589285

DOI10.3390/ijms27156627

PMCPMC13465398

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.