Publication:
Infrared Spectrum, Molecular Structure and Theoretical Calculation of 2-Pyridone Acid

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dc.authorscopusid35247660600
dc.authorscopusid7004415969
dc.authorscopusid57215768088
dc.authorscopusid8344623400
dc.authorscopusid6701587731
dc.contributor.authorArslan, H.
dc.contributor.authorŞengül, A.
dc.contributor.authorAygün, S.
dc.contributor.authorKaradayi, N.
dc.contributor.authorBayarı, S.H.
dc.date.accessioned2020-06-21T15:19:11Z
dc.date.available2020-06-21T15:19:11Z
dc.date.issued2007
dc.departmentOndokuz Mayıs Üniversitesien_US
dc.department-temp[Arslan] Haydar, Department of Physics, Zonguldak Bulent Ecevit University, Zonguldak, Zonguldak, Turkey; [Şengül] Abdurrahman, Department of Chemistry, Zonguldak Bulent Ecevit University, Zonguldak, Zonguldak, Turkey; [Aygün] S., Department of Chemistry, Zonguldak Bulent Ecevit University, Zonguldak, Zonguldak, Turkey; [Karadayi] Nevzat, Department of Physics, Ondokuz Mayis Üniversitesi, Samsun, Turkey; [Bayarı] Sevgi Haman, Department of Physics Education, Hacettepe Üniversitesi, Ankara, Turkeyen_US
dc.description.abstractThe X-ray and infrared spectroscopic analysis of 2-pyridone-6-carboxylic acid are reported. The crystals of investigated molecule belong to P2<inf>1</inf>/c of the monoclinic system, a = 11.714 Å, b = 3.7088Å, c = 18.223Å and β = 123.71°. The molecule is found in the ketonic form. Comprehensive studies of the molecular structures and vibrational frequencies and infrared intensities of the molecule have been performed by using Hartree-Fock, density functional B3LYP and second-order Moller-Plesset MP2 methods with the 6-31G+(d, p) basis set. The calculated geometrical parameters of investigated molecule in gas phase were compared with the experimental X-ray data. © 2006 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.molstruc.2006.10.045
dc.identifier.endpage83en_US
dc.identifier.issn0022-2860
dc.identifier.scopus2-s2.0-34547692447
dc.identifier.scopusqualityQ1
dc.identifier.startpage76en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2006.10.045
dc.identifier.volume839en_US
dc.identifier.wosWOS:000249264000011
dc.identifier.wosqualityQ2
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofJournal of Molecular Structureen_US
dc.relation.journalJournal of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject2-Pyridone-6-Carboxylic Aciden_US
dc.subject6-Hydroxypicolineen_US
dc.subjectInfrareden_US
dc.subjectMolecular Structureen_US
dc.subjectTheoretical Calculationen_US
dc.subjectX-Rayen_US
dc.titleInfrared Spectrum, Molecular Structure and Theoretical Calculation of 2-Pyridone Aciden_US
dc.typeArticleen_US
dspace.entity.typePublication

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