X-ray structure determination, Hirshfeld surface analysis, spectroscopic (FT-IR, NMR, UV-Vis, fluorescence), non-linear optical properties, Fukui function and chemical activity of 4′(2,4-dimethoxyphenyl)-2,2′:6′,2-terpyridine

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dc.authoridBAL-DEMIRCI, Tulay/0000-0003-4663-2209
dc.authoridYESIL, EMIN AHMET/0000-0001-8559-1951
dc.authoridOzdemir, Namik/0000-0003-3371-9874
dc.authoridAltun, Mehmet/0000-0003-2541-0623
dc.contributor.authorDemircioglu, Zeynep
dc.contributor.authorYesil, Ahmet Emin
dc.contributor.authorAltun, Mehmet
dc.contributor.authorBal-Demirci, Tiilay
dc.contributor.authorOzdemir, Namik
dc.date.accessioned2025-03-23T19:39:36Z
dc.date.available2025-03-23T19:39:36Z
dc.date.issued2018
dc.departmentSinop Üniversitesi
dc.description.abstractThe compound 4'-(2,4-dimethoxyphenyl)-2,2':6',2-terpyridine (Mtpyr) was synthesized and investigated using X-ray single crystal structure determination, combined with Hirshfeld topology analysis of the molecular packing. In addition, Mtpyr was characterized by experimental and theoretical FT-IR, UV-Vis, H-1 NMR, C-13 NMR and fluorescence emission spectra. The optimized molecular geometry (bond length, bond angle, torsion angle), the complete vibrational frequency and all other theoretical computations were calculated by using density functional theory (DFT) B3LYP method with the help of 6 -311++G(d,p) basis set. From the recorded UV Vis spectrum, the electronic properties such as excitation energies, wavelength and oscillator strength are evaluated by TD-DFT in chloroform solution. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the gauge-independent atomic orbital (GIAO) method and compared with experimental results. The calculated HOMO-LUMO band gap energies confirmed that charge transfer and chemical stability within the molecule. The hyperconjugative interaction energy E-(2) and electron densities of donor (i) and acceptor (j) bonds were calculated using natural bond orbital (NBO) analysis. Besides Mulliken and natural population charges (NPA), non-linear optic properties (NLO), Fukui Function analysis, molecular electrostatic potential (MEP) were also computed which helps to identifying the electrophilic/nucleophilic nature. (C) 2018 Published by Elsevier B.V.
dc.identifier.doi10.1016/j.molstruc.2018.02.093
dc.identifier.endpage108
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85042727844
dc.identifier.scopusqualityQ1
dc.identifier.startpage96
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2018.02.093
dc.identifier.urihttps://hdl.handle.net/11486/6384
dc.identifier.volume1162
dc.identifier.wosWOS:000429184600012
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectX-ray diffraction method
dc.subjectFT-IR
dc.subjectUV-Vis
dc.subjectFluorescence
dc.subjectNMR spectroscopy
dc.subjectHirshfeld surfaces
dc.subjectComputational method
dc.titleX-ray structure determination, Hirshfeld surface analysis, spectroscopic (FT-IR, NMR, UV-Vis, fluorescence), non-linear optical properties, Fukui function and chemical activity of 4′(2,4-dimethoxyphenyl)-2,2′:6′,2-terpyridine
dc.typeArticle

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