Synthesis, spectroscopic characterization, X-ray structure and DFT studies on 4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium chloride hydrate

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dc.authoridÖzdemir, Namık/0000-0003-3371-9874;
dc.authorwosidTurkyilmaz, Murat/AAK-7876-2020
dc.authorwosidÖzdemir, Namık/J-6434-2015
dc.authorwosidBaran, Yakup/N-4678-2015
dc.contributor.authorTurkyilmaz, Murat
dc.contributor.authorOzdemir, Namik
dc.contributor.authorBaran, Yakup
dc.date.accessioned2024-06-12T11:17:27Z
dc.date.available2024-06-12T11:17:27Z
dc.date.issued2011
dc.departmentTrakya Üniversitesien_US
dc.description.abstractThe title molecular salt, 4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium chloride hydrate (C12H14N3O+.Cl-.H2O), was synthesized and characterized by IR-NMR spectroscopy and single-crystal X-ray diffraction. In addition to the molecular geometry from X-ray experiment, the molecular geometry, vibrational frequencies and gauge-independent atomic orbital (GIAO) H-1 and C-13 NMR chemical shift values of the title compound in the ground state have been calculated using the density functional theory (DFT/B3LYP) method with the 6-31++G(d,p) and 6-311++G(d,p) basis sets, and compared with the experimental data. Besides, molecular electrostatic potential (MEP) distribution and non-linear optical properties of the title compound were investigated by theoretical calculations at the B3LYP/6-31 1++G(d,p) level. (C) 2011 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipScientific and Technological Research Council of Turkey [104 T389]en_US
dc.description.sponsorshipFinancial support received from the Scientific and Technological Research Council of Turkey research program 1001 Grant for 104 T389 is gratefully acknowledged.en_US
dc.identifier.doi10.1016/j.saa.2011.07.063
dc.identifier.endpage367en_US
dc.identifier.issn1386-1425
dc.identifier.issue1en_US
dc.identifier.pmid21820352en_US
dc.identifier.scopus2-s2.0-80052797927en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage360en_US
dc.identifier.urihttps://doi.org/10.1016/j.saa.2011.07.063
dc.identifier.urihttps://hdl.handle.net/20.500.14551/24693
dc.identifier.volume82en_US
dc.identifier.wosWOS:000295956500053en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherPergamon-Elsevier Science Ltden_US
dc.relation.ispartofSpectrochimica Acta Part A-Molecular And Biomolecular Spectroscopyen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectX-Ray Structure Determinationen_US
dc.subjectIR And NMR Spectroscopyen_US
dc.subjectOFT Calculationsen_US
dc.subjectMolecular Electrostatic Potential (MEP)en_US
dc.subjectNon-Linear Optical Propertiesen_US
dc.subjectNonlinear-Optical Propertiesen_US
dc.subjectCrystalen_US
dc.subjectDerivativesen_US
dc.subjectContinuumen_US
dc.subjectSpinacineen_US
dc.subjectDatabaseen_US
dc.titleSynthesis, spectroscopic characterization, X-ray structure and DFT studies on 4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium chloride hydrateen_US
dc.typeArticleen_US

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