Experimental and DFT-Based Investigation of Structural, Spectroscopic, and Electronic Features of 6-Chloroquinoline

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dc.contributor.authorEtem Kose
dc.contributor.authorFEHMI BARDAK
dc.date.accessioned2025-04-14T05:52:06Z
dc.date.available2025-04-14T05:52:06Z
dc.date.issued2023
dc.description.abstractThis study, spectroscopic, molecular structure, and electronic features of 6-chloroquinoline were studied via experimental techniques of FT-IR, UV-Vis, 1H and 13C NMR and electronic structure with DFT/B3LYP method and 6-311++G(d,p) basis set combination. The modes of vibrational were assigned according to the potential energy distributions through the VEDA program. The gauge-invariant atomic orbital method was utilized to obtain nuclear magnetic resonance properties and chemical shifts and provided in comparison to the experimental data. Frontier molecular orbital properties and electronic absorption spectral properties, hence UV-Vis spectrum, were obtained by TD-DFT modeling. The compound of chemical reactivity was explored according to frontier molecular orbital properties, electrostatic potential surface characteristics, and analysis of atomic charge. It has been achieved that the chlorine substitution significantly alters the reactive nature of quinoline moiety.
dc.identifier.DOI-ID10.18466/cbayarfbe.1313229
dc.identifier.urihttp://hdl.handle.net/20.500.14701/55077
dc.language.isoİngilizce
dc.subjectBiyoloji
dc.subjectKimya
dc.subjectAnalitik
dc.subjectSpektroskopi
dc.subjectKimya
dc.subjectTıbbi
dc.titleExperimental and DFT-Based Investigation of Structural, Spectroscopic, and Electronic Features of 6-Chloroquinoline

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