N-(4-Nitrobenzoyl)-N?-(1,5-dimethyl-3-oxo-2-phenyl-1H-3(2H)-pyrazolyl)-thiourea hydrate: Synthesis, spectroscopic characterization, X-ray structure and DFT studies

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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.accessioned2025-01-27T20:24:22Z
dc.date.available2025-01-27T20:24:22Z
dc.date.issued2012
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractThe title molecule (C19H17N5O4S center dot H2O) was synthesized and characterized by IR-NMR spectroscopy. MS and single-crystal X-ray diffraction. The molecular geometry, vibrational frequencies and gaugeindependent atomic orbital (GIAO) H-1 and C-13 NMR chemical shift values of the compound in the ground state have been calculated by using the density functional theory (DM method with 6-31G(d) basis set, and compared with the experimental data. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. The calculated results show that the optimized geometries can well reproduce the crystal structural parameters, and the theoretical vibrational frequencies and H-1 and C-13 NMR chemical shift values show good agreement with experimental data. To determine conformational flexibility, the molecular energy profile of the title compound was obtained with respect to the selected torsion angle, which was varied from -180 degrees to +180 degrees in steps of 10 degrees. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis and thermodynamic properties of the compound were investigated by theoretical calculations. (C) 2011 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.saa.2011.12.040
dc.identifier.endpage38
dc.identifier.issn1386-1425
dc.identifier.issn1873-3557
dc.identifier.pmid22240233
dc.identifier.scopus2-s2.0-84856872028
dc.identifier.scopusqualityQ1
dc.identifier.startpage30
dc.identifier.urihttps://doi.org/10.1016/j.saa.2011.12.040
dc.identifier.urihttps://hdl.handle.net/20.500.12428/22184
dc.identifier.volume89
dc.identifier.wosWOS:000301471600006
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherPergamon-Elsevier Science Ltd
dc.relation.ispartofSpectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectThiourea
dc.subjectX-ray structure determination
dc.subjectIR and NMR spectroscopy
dc.subjectDFT calculations
dc.subjectElectronic structure properties
dc.titleN-(4-Nitrobenzoyl)-N?-(1,5-dimethyl-3-oxo-2-phenyl-1H-3(2H)-pyrazolyl)-thiourea hydrate: Synthesis, spectroscopic characterization, X-ray structure and DFT studies
dc.typeArticle

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