Theoretical and experimental investigations on molecular structure of bis(2-methoxy-4-allylphenyl)oxalate

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dc.authoridSasmaz, Selami/0000-0001-5311-7550
dc.authoridSAHIN, ZARIFE SIBEL/0000-0003-2745-7871
dc.authoridKAYA KANTAR, GUNAY/0000-0002-0259-0417
dc.contributor.authorSahin, Zarife Sibel
dc.contributor.authorKantar, Gunay Kaya
dc.contributor.authorSasmaz, Selami
dc.contributor.authorBuyukgungor, Orhan
dc.date.accessioned2025-03-23T19:40:47Z
dc.date.available2025-03-23T19:40:47Z
dc.date.issued2016
dc.departmentSinop Üniversitesi
dc.description.abstractThe aim of this study is to find out the molecular characteristic and structural parameters that govern the chemical behavior of a new bis(2-methoxy-4-allylphenyl)oxalate compound and to compare predictions made from theory with experimental observations. The title compound, bis(2-methoxy-4-allylphenyl) oxalate (I), (C22H22O6), has been synthesized. The compound has been characterized by elemental analysis, IR, H-1 NMR, C-13 NMR spectroscopies and single crystal X-ray diffraction techniques. Optimized molecular structure, harmonic vibrational frequencies have been calculated by B3LYP/6-311G(d,p) method using density functional theory (DFT). H-1 and C-13 nuclear magnetic resonance (NMR) chemical shifts of the molecule have been investigated by the Gauge-Invariant Atomic Orbital (GIAO) method. The calculated results show that the predicted geometry can well reproduce structural parameters. To estimate chemical reactive sites of the molecule, molecular electrostatic potential map (MEP), frontier molecular orbitals (FMOs), Mulliken population method and natural population analysis (NPA) have been calculated for the optimized geometry of the molecule. To investigate the NW properties of the molecule, the electric dipole, the polarizability and the first hyperpolarizability have been calculated. In addition, thermodynamic properties have also been studied. (C) 2015 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.molstruc.2015.09.009
dc.identifier.endpage165
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-84943653110
dc.identifier.scopusqualityQ1
dc.identifier.startpage156
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2015.09.009
dc.identifier.urihttps://hdl.handle.net/11486/6412
dc.identifier.volume1103
dc.identifier.wosWOS:000364726700018
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.subjectOxalate
dc.subjectDFT
dc.subjectX-ray
dc.subjectElectronic properties
dc.subjectIR
dc.subjectNMR
dc.titleTheoretical and experimental investigations on molecular structure of bis(2-methoxy-4-allylphenyl)oxalate
dc.typeArticle

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