A novel 3-acetoxy-2-methyl-N-(4-methoxyphenyl)benzamide: Molecular structural describe, antioxidant activity with use X-ray diffractions and DFT calculations

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dc.authoridCAKMAK, Sukriye/0000-0002-2221-0098
dc.authoridDege, Necmi/0000-0003-0660-4721
dc.authoridKepekci, Remziye Aysun/0000-0002-7156-5741
dc.contributor.authorDemir, Sibel
dc.contributor.authorCakmak, Sukriye
dc.contributor.authorDege, Necmi
dc.contributor.authorKutuk, Halil
dc.contributor.authorOdabasoglu, Mustafa
dc.contributor.authorKepekci, R. Aysun
dc.date.accessioned2025-03-23T19:40:47Z
dc.date.available2025-03-23T19:40:47Z
dc.date.issued2015
dc.departmentSinop Üniversitesi
dc.description.abstractIn this work, the structure of a novel 3-acetoxy-2-methyl-N-(4-methoxyphenyl) benzamide, was analyzed both experimentally and theoretically using three methods, X-ray single crystal diffraction technique, IR spectroscopy, and quantum chemical computation. The X-ray diffraction analysis indicates that 3-acetoxy-2-methyl-N-(4-methoxyphenyl) benzamide molecula crystallizes in a triclinic system (space group P-1) and the calculated lattice constants are, a = 5.1205 +/- 0.0004 angstrom, b = 9.8598 +/- 0.0008 A, c = 15.3398 +/- 0.0013 angstrom, alpha = 80.79(7), beta = 83.142(6)degrees, gamma = 85.411(6)degrees, and Z = 2. In addition, the molecular geometry and vibrational frequencies of the title compound in ground state have been calculated using density functional theory (DFT) at B3LYP level 6-31G+(d,p) basis set. The geometrical parameters of the title compound obtained from XRD studies are good in agreement with the calculated values. The electronic properties, such as HOMO and LUMO energies and thermodynamic properties were calculated with DFT (using B3LYP/6-31G+(d,p) basis set) approach. To estimate the chemical reactivity of the molecule, the molecular electrostatic potential (MEP) surface map of the title molecule and PES scan were investigated with theoretical calculations at the B3LYP/6-31+G(d,p) and B3LYP/3-21G levels, respectively. Antioxidant properties are determined using DPPH free radical scavenging test. (C) 2015 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.molstruc.2015.08.014
dc.identifier.endpage591
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-84939244882
dc.identifier.scopusqualityQ1
dc.identifier.startpage582
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2015.08.014
dc.identifier.urihttps://hdl.handle.net/11486/6413
dc.identifier.volume1100
dc.identifier.wosWOS:000365361600068
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.subjectBenzamide
dc.subjectAntioxidant activity
dc.subjectIR spectroscopy
dc.subjectPES
dc.subjectDFT
dc.titleA novel 3-acetoxy-2-methyl-N-(4-methoxyphenyl)benzamide: Molecular structural describe, antioxidant activity with use X-ray diffractions and DFT calculations
dc.typeArticle

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