Elucidating the Structure–Spectrum Relationship of Choline and Citicoline: Approaches From Experimental FT-IR and Theoretical DFT/HF Methods

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dc.authoridhttps://orcid.org/0000-0001-5772-2838
dc.authoridhttps://orcid.org/0000-0003-0511-6611
dc.contributor.authorKüçük, Vesile
dc.contributor.authorÜnlü, Nihan
dc.contributor.authorDirican, Onur
dc.contributor.authorErdöl, Mehmet Sabri
dc.date.accessioned2025-08-25T10:44:50Z
dc.date.available2025-08-25T10:44:50Z
dc.date.issued2025
dc.departmentSağlık Hizmetleri Meslek Yüksekokulu
dc.description.abstractIn this study, the structural and vibrational properties of choline and citicoline at the molecular level were investigated comprehensively through the integration of experimental and theoretical methods. The main purpose of the study is to provide an accurate interpretation of FT-IR spectra of these molecules and to contribute to molecular identification processes. Experimentally, spectral data obtained from pure citicoline powder using ATR/FT-IR spectroscopy were compared theoretically with Hartree–Fock (HF) and density functional theory (DFT) approaches; in this context, B3LYP functional and 6–311++G(d,p) basis set were taken as basis. Thanks to this method, supported by theoretical calculations, full vibrational (IR and Raman) spectra and structural parameters of choline and citicoline were modeled in detail, and systematic assignments were made to vibrational modes. The obtained findings show that experimental and theoretical data are in high agreement; this situation emphasizes the complementarity and reliability of both approaches, especially in terms of functional group analysis of citicoline molecule. In addition, this holistic analysis method provides a strong basis for predicting the potential interactions, chemical stabilities, and possible side effects of choline and citicoline molecules in biological systems at the molecular level. The obtained results contribute to the development of a deeper understanding of the roles of such compounds in biochemical processes, as well as providing guidance for structural optimization and targeted design studies in future pharmaceutical and biotechnological applications.
dc.identifier.doi10.1002/slct.202405759
dc.identifier.issn2365-6549
dc.identifier.issue31
dc.identifier.urihttps://hdl.handle.net/11363/10309
dc.identifier.volume10
dc.identifier.wos001547596200001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.institutionauthorKüçük, Vesile
dc.institutionauthorÜnlü, Nihan
dc.institutionauthorDirican, Onur
dc.institutionauthorErdöl, Mehmet Sabri
dc.institutionauthoridhttps://orcid.org/0000-0001-5772-2838
dc.institutionauthoridhttps://orcid.org/0000-0003-0511-6611
dc.language.isoen
dc.publisherWILEY-V C H VERLAG GMBH, POSTFACH 101161, 69451 WEINHEIM, GERMANY
dc.relation.ispartofCHEMISTRYSELECT
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectCholine
dc.subjectCiticoline
dc.subjectDFT
dc.subjectHF
dc.subjectIR spectrum
dc.titleElucidating the Structure–Spectrum Relationship of Choline and Citicoline: Approaches From Experimental FT-IR and Theoretical DFT/HF Methods
dc.typeArticle

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