Theoretical study on the conformation-dependent charge transfer of the excited state of dopamine.

Huan An, Asiya, Gulmire Yaermaimaiti, Bumaliya Abulimiti, Mei Xiang, Xiaoning Wang

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Article in Heliyon, 2025. 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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6 authors.

Huan AnXinjiang Key Laboratory for Luminescence Minerals and Optical Functional Materials, School of Physics and Electronic Engineering, Xinjiang Normal University, Urumqi, 830054, China.

AsiyaXinjiang Key Laboratory for Luminescence Minerals and Optical Functional Materials, School of Physics and Electronic Engineering, Xinjiang Normal University, Urumqi, 830054, China.

Gulmire YaermaimaitiXinjiang Key Laboratory for Luminescence Minerals and Optical Functional Materials, School of Physics and Electronic Engineering, Xinjiang Normal University, Urumqi, 830054, China.

Bumaliya AbulimitiXinjiang Key Laboratory for Luminescence Minerals and Optical Functional Materials, School of Physics and Electronic Engineering, Xinjiang Normal University, Urumqi, 830054, China.

Mei XiangXinjiang Key Laboratory for Luminescence Minerals and Optical Functional Materials, School of Physics and Electronic Engineering, Xinjiang Normal University, Urumqi, 830054, China.

Xiaoning WangXinjiang Key Laboratory for Luminescence Minerals and Optical Functional Materials, School of Physics and Electronic Engineering, Xinjiang Normal University, Urumqi, 830054, China.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Clarifying the relationship between conformation and charge transfer is crucial for understanding the functional mechanisms of molecules in organisms. Theoretical calculations of dopamine, N,N-dimethyldopamine, and N,N-dihydroxydopamine were related to conformation and charge transfer, and the charge transfer of the excited state was clearly characterized. First, the stable configuration of the ground state of the molecule was optimized, and the potential energy of the ionic state was scanned to select all conformations, except for the chiral problem. Subsequently, the CAM-B3LYP/aug-cc-pVTZ method was used to excite the molecule, and the excitation types of the first five excited states of the molecule were discussed. Finally, the charge transfer of the molecule was calculated, and the charge transfer of the different conformations was analyzed in detail. Through charge transfer, it has been speculated that dopamine molecules exist in a coiled state in an organism and interact with water to form N,N-dihydroxydopamine, or hydrogen bonds for better information transmission.

Indexed as

Charge transferConformationDopamineExcited-stateTheoretical research

Identifiers

PMID39906841

DOI10.1016/j.heliyon.2025.e42058

PMCPMC11791279

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