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Computational Study of Doping in Dopamine with Halogens to Control Optical and Spectroscopic Properties

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dc.contributor.authorNasidi, Ibrahim Isah
dc.contributor.authorOrek, Cahit
dc.contributor.authorMajid, Abdul
dc.contributor.authorEldin, Sayed M.
dc.contributor.authorKaygili, Omer
dc.contributor.authorBulut, Niyazi
dc.date.accessioned2026-01-04T18:45:56Z
dc.date.issued2023-05-26
dc.description.abstractIn this research, a comprehensive study of dopamine was conducted using the theoretical first principles method due to its crucial importance as a hormone for the neurotransmission process in the animal body. Many basis sets and functionals were used for optimization of the compound to attain stability and find the appropriate energy point for the overall calculations. Then, the compound was doped with the first three members of the halogen family (fluorine, chlorine, and bromine) to analyze the effect of their presence in terms of change in their electronic properties, such as band gap and density of states, and spectroscopic parameters, such as nuclear magnetic resonance and Fourier transform infrared. It was found that the band gap of the system changes depending on the doping of halogens.
dc.description.urihttps://doi.org/10.1021/acsomega.3c01946
dc.description.urihttps://pubmed.ncbi.nlm.nih.gov/37323415
dc.description.urihttp://dx.doi.org/10.1021/acsomega.3c01946
dc.description.urihttps://doaj.org/article/e498fa4980254a7b82c13c78cf4a8917
dc.identifier.doi10.1021/acsomega.3c01946
dc.identifier.eissn2470-1343
dc.identifier.endpage21082
dc.identifier.issn2470-1343
dc.identifier.openairedoi_dedup___::736541ec6bba88414888af44c1fb20b7
dc.identifier.orcid0000-0002-3983-4884
dc.identifier.orcid0000-0002-3854-1537
dc.identifier.orcid0000-0003-0402-4838
dc.identifier.orcid0000-0002-2321-1455
dc.identifier.pubmed37323415
dc.identifier.scopus2-s2.0-85162902000
dc.identifier.startpage21074
dc.identifier.urihttps://hdl.handle.net/20.500.12597/40746
dc.identifier.volume8
dc.identifier.wos001004845300001
dc.language.isoeng
dc.publisherAmerican Chemical Society (ACS)
dc.relation.ispartofACS Omega
dc.rightsOPEN
dc.subjectChemistry
dc.subjectQD1-999
dc.titleComputational Study of Doping in Dopamine with Halogens to Control Optical and Spectroscopic Properties
dc.typeArticle
dspace.entity.typePublication
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