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.authoridOzdemir, Namik/0000-0003-3371-9874
dc.contributor.authorTurkyilmaz, Murat
dc.contributor.authorOzdemir, Namik
dc.contributor.authorBaran, Yakup
dc.date.accessioned2025-01-27T20:47:35Z
dc.date.available2025-01-27T20:47:35Z
dc.date.issued2011
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
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.
dc.description.sponsorshipScientific and Technological Research Council of Turkey [104 T389]
dc.description.sponsorshipFinancial support received from the Scientific and Technological Research Council of Turkey research program 1001 Grant for 104 T389 is gratefully acknowledged.
dc.identifier.doi10.1016/j.saa.2011.07.063
dc.identifier.endpage367
dc.identifier.issn1386-1425
dc.identifier.issue1
dc.identifier.pmid21820352
dc.identifier.scopus2-s2.0-80052797927
dc.identifier.scopusqualityQ1
dc.identifier.startpage360
dc.identifier.urihttps://doi.org/10.1016/j.saa.2011.07.063
dc.identifier.urihttps://hdl.handle.net/20.500.12428/24971
dc.identifier.volume82
dc.identifier.wosWOS:000295956500053
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.subjectX-ray structure determination
dc.subjectIR and NMR spectroscopy
dc.subjectOFT calculations
dc.subjectMolecular electrostatic potential (MEP)
dc.subjectNon-linear optical properties
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 hydrate
dc.typeArticle

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