An experimental and density functional study on conformational and spectroscopic analysis of 5-methoxyindole-2-carboxylic acid

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dc.authorid15764678000
dc.authorid23060992300
dc.authorid6701506021
dc.contributor.authorCinar M.
dc.contributor.authorKarabacak M.
dc.contributor.authorAsiri A.M.
dc.date.accessioned20.04.201910:49:12
dc.date.accessioned2019-04-20T21:43:53Z
dc.date.available20.04.201910:49:12
dc.date.available2019-04-20T21:43:53Z
dc.date.issued2015
dc.departmentBayburt Üniversitesien_US
dc.description.abstractIn this article, a brief conformational and spectroscopic characterization of 5-methoxyindole-2-carboxylic acid (5-MeOICA) via experimental techniques and applications of quantum chemical methods is presented. The conformational analysis of the studied molecule was determined theoretically using density functional computations for ground state, and compared with previously reported experimental findings. The vibrational transitions were examined by measured FT-IR and FT-Raman spectroscopic data, and also results obtained from B3LYP and CAM-B3LYP functionals in combination with 6-311++G(d,p) basis set. The recorded proton and carbon NMR spectra in DMSO solution were analyzed to obtain the exact conformation. Due to intermolecular hydrogen bondings, NMR calculations were performed for the dimeric form of 5-MeOICA and so chemical shifts of those protons were predicted more accurately. Finally, electronic properties of steady compound were identified by a comparative study of UV absorption spectra in ethanol and water solution and TD-DFT calculations. © 2014 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.saa.2014.08.090
dc.identifier.endpage676
dc.identifier.issn1386-1425
dc.identifier.pmid25255480en_US
dc.identifier.scopus2-s2.0-84907587777en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage670
dc.identifier.urihttps://dx.doi.org/10.1016/j.saa.2014.08.090
dc.identifier.urihttps://hdl.handle.net/20.500.12403/708
dc.identifier.volume137
dc.identifier.wosWOS:000347269900086en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherElsevier
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.subject5-Methoxyindole-2-carboxylic acid
dc.subjectQuantum chemical calculations
dc.subjectSpectroscopic characterization
dc.subject5-Methoxyindole-2-carboxylic acid
dc.subjectDensity-functional study
dc.subjectQuantum chemical calculations
dc.subjectSpectroscopic characterization
dc.subject5-methoxyindole-2-carboxylic acid
dc.subjectalcohol
dc.subjectcarbon
dc.subjectindole derivative
dc.subjectorganic compound
dc.subjectproton
dc.subjectwater
dc.subjectchemical structure
dc.subjectchemistry
dc.subjectcomputer program
dc.subjectconformation
dc.subjectdimerization
dc.subjectelectron
dc.subjecthydrogen bond
dc.subjectinfrared spectroscopy
dc.subjectnuclear magnetic resonance spectroscopy
dc.subjectquantum theory
dc.subjectRaman spectrometry
dc.subjectspectrophotometry
dc.subjectultraviolet spectrophotometry
dc.subjectX ray crystallography
dc.subjectCarbon
dc.subjectCrystallography, X-Ray
dc.subjectDimerization
dc.subjectElectrons
dc.subjectEthanol
dc.subjectHydrogen Bonding
dc.subjectIndoles
dc.subjectMagnetic Resonance Spectroscopy
dc.subjectModels, Molecular
dc.subjectMolecular Conformation
dc.subjectOrganic Chemicals
dc.subjectProtons
dc.subjectQuantum Theory
dc.subjectSoftware
dc.subjectSpectrophotometry
dc.subjectSpectrophotometry, Ultraviolet
dc.subjectSpectroscopy, Fourier Transform Infrared
dc.subjectSpectrum Analysis, Raman
dc.subjectWater
dc.subject5-Methoxyindole-2-carboxylic acid
dc.subjectQuantum chemical calculations
dc.subjectSpectroscopic characterization
dc.subject5-Methoxyindole-2-carboxylic acid
dc.subjectDensity-functional study
dc.subjectQuantum chemical calculations
dc.subjectSpectroscopic characterization
dc.subject5-methoxyindole-2-carboxylic acid
dc.subjectalcohol
dc.subjectcarbon
dc.subjectindole derivative
dc.subjectorganic compound
dc.subjectproton
dc.subjectwater
dc.subjectchemical structure
dc.subjectchemistry
dc.subjectcomputer program
dc.subjectconformation
dc.subjectdimerization
dc.subjectelectron
dc.subjecthydrogen bond
dc.subjectinfrared spectroscopy
dc.subjectnuclear magnetic resonance spectroscopy
dc.subjectquantum theory
dc.subjectRaman spectrometry
dc.subjectspectrophotometry
dc.subjectultraviolet spectrophotometry
dc.subjectX ray crystallography
dc.subjectCarbon
dc.subjectCrystallography, X-Ray
dc.subjectDimerization
dc.subjectElectrons
dc.subjectEthanol
dc.subjectHydrogen Bonding
dc.subjectIndoles
dc.subjectMagnetic Resonance Spectroscopy
dc.subjectModels, Molecular
dc.subjectMolecular Conformation
dc.subjectOrganic Chemicals
dc.subjectProtons
dc.subjectQuantum Theory
dc.subjectSoftware
dc.subjectSpectrophotometry
dc.subjectSpectrophotometry, Ultraviolet
dc.subjectSpectroscopy, Fourier Transform Infrared
dc.subjectSpectrum Analysis, Raman
dc.subjectWater
dc.titleAn experimental and density functional study on conformational and spectroscopic analysis of 5-methoxyindole-2-carboxylic aciden_US
dc.typeArticleen_US

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