Crystallographic, spectroscopic (FTIR and NMR) and quantum computational calculation studies on bis(2-methoxy-4-((E)-prop-1-enyl)phenyl)oxalate

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dc.authoridKAYA KANTAR, GUNAY/0000-0002-0259-0417
dc.authoridSasmaz, Selami/0000-0001-5311-7550
dc.authoridERSANLI, CEM CUNEYT/0000-0002-8113-5091
dc.contributor.authorErsanli, Cem Cuneyt
dc.contributor.authorKantar, Gunay Kaya
dc.contributor.authorSasmaz, Selami
dc.date.accessioned2025-03-23T19:39:37Z
dc.date.available2025-03-23T19:39:37Z
dc.date.issued2017
dc.departmentSinop Üniversitesi
dc.description.abstractIn this paper, we report first, a new synthesis of bis(2-methoxy-4-((E)-prop-1-enyl)phenyl)oxalate, namely, C22H22O6, (I). Then, we present detailed FTIR, H-1 NMR,C-13 NMR spectroscopies and single-crystal X-ray diffraction techniques, Hartree-Fock (HF) and Density Functional Theory (DFT) molecular orbital calculation study of the title compound. Compound (I) crystallizes in the monoclinic space group P2(1)/c, with Z = 2 in cells with a = 6.3440(5)angstrom, b = 10.1098(9)angstrom, c = 16.1899(15)angstrom, V = 1035.65(16)angstrom(3) and displays weak C-H center dot center dot center dot O intermolecular interaction which contributes to crystal packing. The molecular geometry was also calculated using the Gaussian03W software, and structure was optimized using the HF and DFT/B3LYP methods with the 6-31G(d,p) basis set at the ground state. The harmonic vibrational frequencies, H-1 and C-13 NMR chemical shifts of I were calculated using the same method with the 6-31G(d,p) basis set. The calculated results show that the predicted geometry can well reproduce structural parameters. The energetic behaviors of the title compound in solvent media were examined using the DFT/B3LYP method with the 6-31G(d,p) basis set applying the Polarizable Continuum Model (PCM). Besides, the frontier molecular orbitals (FMOs), Mulliken population method, natural population analysis (NPA), molecular electrostatic potential (MEP) map of the title compound were investigated by theoretical calculations. Based on vibrational analyses, the thermodynamic properties of I at different temperatures have been calculated, and corresponding relations between the properties and temperature have also been obtained. (C) 2017 Elsevier B.V. All rights reserved.
dc.description.sponsorshipSinop University Scientific Research Projects Coordination Unit [FEF-1901-15-01]
dc.description.sponsorshipThis research has been supported by Sinop University Scientific Research Projects Coordination Unit. Project Number: FEF-1901-15-01, 2015. The authors acknowledge Scientific and Technological Research Application and Research Center, Sinop University, Turkey, for the use of the Bruker D8-QUEST diffractometer. Special thanks to Assoc.Prof.Dr. Cihan KANTAR for his worthy contributions during the synthesis process of the compound.
dc.identifier.doi10.1016/j.molstruc.2017.04.032
dc.identifier.endpage327
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85018979569
dc.identifier.scopusqualityQ1
dc.identifier.startpage318
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2017.04.032
dc.identifier.urihttps://hdl.handle.net/11486/6394
dc.identifier.volume1143
dc.identifier.wosWOS:000403122700036
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.subjectCrystal structure
dc.subjectDFT
dc.subjectHF
dc.subjectOxalate
dc.subjectSpectral analysis
dc.titleCrystallographic, spectroscopic (FTIR and NMR) and quantum computational calculation studies on bis(2-methoxy-4-((E)-prop-1-enyl)phenyl)oxalate
dc.typeArticle

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