Crystal structure and DFT calculations of 5-(4-Chlorophenyl)-1-(6-methoxypyridazin-3-yl)-1 H-pyrazole-3-carboxylic acid

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dc.authoridUnver, Huseyin/0000-0003-3968-4385
dc.authoridAlasalvar, Can/0000-0002-4983-962X
dc.authoridSOYLU, MUSTAFA SERKAN/0000-0002-8440-1260
dc.authoridBanoglu, Erden/0000-0003-4737-1733
dc.contributor.authorAlasalvar, Can
dc.contributor.authorSoylu, Mustafa Serkan
dc.contributor.authorUnver, Huseyin
dc.contributor.authorIskeleli, Nazan Ocak
dc.contributor.authorYıldız, Mustafa
dc.contributor.authorCiftci, Murat
dc.contributor.authorBanoglu, Erden
dc.date.accessioned2025-01-27T20:24:38Z
dc.date.available2025-01-27T20:24:38Z
dc.date.issued2014
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractThe title compound, 5-(4-Chlorophenyl)-1-(6-methoxypyridazin-3-yl)-1H-pyrazole-3-carboxylic acid, has been characterized by using elemental analysis, MS, FT-IR, H-1 NMR and C-13 NMR spectroscopic, and crystallographic techniques. The title compound crystallizes in the triclinic space group P-1 with a = 9.612(1), b= 9.894(1), c = 17.380(1)angstrom, alpha = 90.213(5)degrees, beta= 104.99(1)degrees, gamma = 111.072(5)degrees, V= 1481.3(2) angstrom(3) and D-x= 1.483 g cm(-3) respectively. The structure of the compound has also been examined by using quantum chemical methods. The molecular geometry and vibrational frequencies of monomeric and dimeric form of the title compound in the ground state have been calculated by using the B3LYP/6-31G(d,p) level of the theory. The calculated results show that the optimized geometry and the theoretical vibration frequencies of the dimeric form are good agreement with experimental data. In addition, HOMO-LUMO energy gap, molecular electrostatic potential map, thermodynamic properties of the title compound were performed at B3LYP/6-31G(d,p) level of theory. (C) 2014 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.saa.2014.05.014
dc.identifier.endpage562
dc.identifier.issn1386-1425
dc.identifier.issn1873-3557
dc.identifier.pmid24892534
dc.identifier.scopus2-s2.0-84901832413
dc.identifier.scopusqualityQ1
dc.identifier.startpage555
dc.identifier.urihttps://doi.org/10.1016/j.saa.2014.05.014
dc.identifier.urihttps://hdl.handle.net/20.500.12428/22303
dc.identifier.volume132
dc.identifier.wosWOS:000340330800066
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.subjectPyridazine and pyrazole core
dc.subjectCrystal structure
dc.subjectDFT
dc.subjectHOMO
dc.subjectLUMO
dc.titleCrystal structure and DFT calculations of 5-(4-Chlorophenyl)-1-(6-methoxypyridazin-3-yl)-1 H-pyrazole-3-carboxylic acid
dc.typeArticle

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