Synthesis, spectroscopic and structural characterisation of two p-nitrobenzamide compounds: experimental and DFT study

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dc.authoridKazak, Canan/0000-0003-2475-8775
dc.authoridARSLAN, N. Burcu/0000-0002-1880-1047
dc.contributor.authorArslan, N. Burcu
dc.contributor.authorKazak, Canan
dc.contributor.authorAydin, Fatma
dc.date.accessioned2025-01-27T20:14:14Z
dc.date.available2025-01-27T20:14:14Z
dc.date.issued2015
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractThe title molecules, N-(1,5-dimethyl-3-oxo-2-phenyl-1H-3-(2H)-pyrazolyl)4-nitrobenzamide (C18H16N4O4 center dot H2O) (I) and 2,2-dimethyl-3-(4-nitrobenzoyl)-5-(phenylamino)-2,3-dihydro-1,3,4-thiyadiazole (C17H16N4O3S) (II), were prepared and characterised by H-1 NMR, C-13 NMR, infrared spectroscopy (IR) and structural X-ray diffraction (XRD) techniques. The molecular geometries, vibrational frequencies of the title compounds in the ground state have been calculated by using the density functional theory (DFT) method with 6-31G(d) basis set, and compared with the experimental data. The calculated results showed that the optimised geometries from the DFT method agree with the X-ray structures well for both compounds. Theoretical calculations of harmonic vibration frequencies are in good agreement with experimental results. To determine conformational flexibility, the molecular energy profiles of the title compounds were obtained. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis and thermodynamic properties of the title compounds were investigated by theoretical calculations.
dc.identifier.doi10.1080/00268976.2014.961986
dc.identifier.endpage621
dc.identifier.issn0026-8976
dc.identifier.issn1362-3028
dc.identifier.issue6
dc.identifier.scopus2-s2.0-84923539598
dc.identifier.scopusqualityQ2
dc.identifier.startpage608
dc.identifier.urihttps://doi.org/10.1080/00268976.2014.961986
dc.identifier.urihttps://hdl.handle.net/20.500.12428/21007
dc.identifier.volume113
dc.identifier.wosWOS:000349787900007
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofMolecular Physics
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectnitrobenzamide
dc.subjectXRD
dc.subjectspectroscopy
dc.subjectDFT calculations
dc.subjectelectronic structure properties
dc.titleSynthesis, spectroscopic and structural characterisation of two p-nitrobenzamide compounds: experimental and DFT study
dc.typeArticle

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