Theoretical study on the conformation-dependent charge transfer of the excited state of dopamine
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 charg...
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| Format: | Article |
| Language: | English |
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Elsevier
2025-01-01
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| Series: | Heliyon |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844025004384 |
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| author | Huan An Asiya Gulmire Yaermaimaiti Bumaliya Abulimiti Mei Xiang Xiaoning Wang |
| author_facet | Huan An Asiya Gulmire Yaermaimaiti Bumaliya Abulimiti Mei Xiang Xiaoning Wang |
| author_sort | Huan An |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-2370ac61474245719f333458fe00108d |
| institution | Kabale University |
| issn | 2405-8440 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Heliyon |
| spelling | doaj-art-2370ac61474245719f333458fe00108d2025-02-02T05:28:53ZengElsevierHeliyon2405-84402025-01-01112e42058Theoretical study on the conformation-dependent charge transfer of the excited state of dopamineHuan An0 Asiya1Gulmire Yaermaimaiti2Bumaliya Abulimiti3Mei Xiang4Xiaoning Wang5Xinjiang Key Laboratory for Luminescence Minerals and Optical Functional Materials, School of Physics and Electronic Engineering, Xinjiang Normal University, Urumqi, 830054, China; School of Chemistry and Chemical Engineering, Xinjiang Normal University, Urumqi, 830054, ChinaXinjiang Key Laboratory for Luminescence Minerals and Optical Functional Materials, School of Physics and Electronic Engineering, Xinjiang Normal University, Urumqi, 830054, ChinaXinjiang Key Laboratory for Luminescence Minerals and Optical Functional Materials, School of Physics and Electronic Engineering, Xinjiang Normal University, Urumqi, 830054, ChinaXinjiang Key Laboratory for Luminescence Minerals and Optical Functional Materials, School of Physics and Electronic Engineering, Xinjiang Normal University, Urumqi, 830054, China; Corresponding author.Xinjiang Key Laboratory for Luminescence Minerals and Optical Functional Materials, School of Physics and Electronic Engineering, Xinjiang Normal University, Urumqi, 830054, China; Corresponding author.Xinjiang Key Laboratory for Luminescence Minerals and Optical Functional Materials, School of Physics and Electronic Engineering, Xinjiang Normal University, Urumqi, 830054, ChinaClarifying 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.http://www.sciencedirect.com/science/article/pii/S2405844025004384DopamineConformationExcited-stateCharge transferTheoretical research |
| spellingShingle | Huan An Asiya Gulmire Yaermaimaiti Bumaliya Abulimiti Mei Xiang Xiaoning Wang Theoretical study on the conformation-dependent charge transfer of the excited state of dopamine Heliyon Dopamine Conformation Excited-state Charge transfer Theoretical research |
| title | Theoretical study on the conformation-dependent charge transfer of the excited state of dopamine |
| title_full | Theoretical study on the conformation-dependent charge transfer of the excited state of dopamine |
| title_fullStr | Theoretical study on the conformation-dependent charge transfer of the excited state of dopamine |
| title_full_unstemmed | Theoretical study on the conformation-dependent charge transfer of the excited state of dopamine |
| title_short | Theoretical study on the conformation-dependent charge transfer of the excited state of dopamine |
| title_sort | theoretical study on the conformation dependent charge transfer of the excited state of dopamine |
| topic | Dopamine Conformation Excited-state Charge transfer Theoretical research |
| url | http://www.sciencedirect.com/science/article/pii/S2405844025004384 |
| work_keys_str_mv | AT huanan theoreticalstudyontheconformationdependentchargetransferoftheexcitedstateofdopamine AT asiya theoreticalstudyontheconformationdependentchargetransferoftheexcitedstateofdopamine AT gulmireyaermaimaiti theoreticalstudyontheconformationdependentchargetransferoftheexcitedstateofdopamine AT bumaliyaabulimiti theoreticalstudyontheconformationdependentchargetransferoftheexcitedstateofdopamine AT meixiang theoreticalstudyontheconformationdependentchargetransferoftheexcitedstateofdopamine AT xiaoningwang theoreticalstudyontheconformationdependentchargetransferoftheexcitedstateofdopamine |