Vibrational (FT-IR and FT-Raman), electronic (UV-Vis), NMR (1H and 13C) spectra and reactivity analyses of 4,5-dimethyl-o- phenylenediamine

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dc.contributor.authorAtac A.
dc.contributor.authorKaraca C.
dc.contributor.authorGunnaz S.
dc.contributor.authorKarabacak M.
dc.date.accessioned2024-07-22T08:15:24Z
dc.date.available2024-07-22T08:15:24Z
dc.date.issued2014
dc.description.abstractThe structure of 4,5-dimethyl-o-phenylenediamine (C8H 12N2, DMPDA) was investigated on the basis of spectroscopic data and theoretical calculations. The sterochemical structure was determined by FT-IR, FT-Raman, UV, 1H and 13C NMR spectra. An experimental study and a theoretical analysis were associated by using the B3LYP method with Gaussian09 package program. FT-IR and FT-Raman spectra were recorded in the region of 4000-400 cm-1 and 4000-10 cm-1, respectively. The vibrational spectra were calculated by DFT method and the fundamental vibrations were assigned on the basis of the total energy distribution (TED), calculated with scaled quantum mechanics (SQM) method with Parallel Quantum Solutions (PQS) program. The UV absorption spectrum of the compound that dissolved in ethanol solution were recorded in the range of 190-400 nm. Total density of state (TDOS) and partial density of state (PDOS) of the DMPDA in terms of HOMOs and LUMOs were calculated and analyzed. Chemical shifts were reported in ppm relative to tetramethylsilane (TMS) for 1H and 13C NMR spectra. The compound was dissolved in dimethyl sulfoxide (DMSO). Also, 1H and 13C chemical shifts calculated using the gauge independent atomic orbital (GIAO) method. Mullikan atomic charges and other thermo-dynamical parameters were investigated with the help of B3LYP (DFT) method using 6-311++G** basis set. On the basis of the thermodynamic properties of the title compound at different temperatures have been carried out, revealing the correlations between heat capacity (C), entropy (S), enthalpy changes (H) and temperatures. The optimized bond lengths, bond angles, chemical shifts and vibrational wavenumbers showed the best agreement with the experimental results. © 2014 Elsevier B.V. All rights reserved.
dc.identifier.DOI-ID10.1016/j.saa.2014.04.003
dc.identifier.issn13861425
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/16729
dc.language.isoEnglish
dc.publisherElsevier
dc.subjectHot Temperature
dc.subjectHydrogen Bonding
dc.subjectLigands
dc.subjectMagnetic Resonance Spectroscopy
dc.subjectMolecular Conformation
dc.subjectPhenylenediamines
dc.subjectQuantum Theory
dc.subjectSpectrophotometry, Ultraviolet
dc.subjectSpectroscopy, Fourier Transform Infrared
dc.subjectSpectrum Analysis, Raman
dc.subjectTemperature
dc.subjectThermodynamics
dc.subjectVibration
dc.subjectAbsorption spectroscopy
dc.subjectChemical shift
dc.subjectDimethyl sulfoxide
dc.subjectNuclear magnetic resonance
dc.subjectOrganic solvents
dc.subjectQuantum chemistry
dc.subjectQuantum theory
dc.subjectRaman scattering
dc.subject4,5-dimethyl-1,2-phenylenediamine
dc.subjectligand
dc.subjectphenylenediamine derivative
dc.subject4,5-Dimethyl-o-phenylenediamine
dc.subjectDFT
dc.subjectFT-IR
dc.subjectFT-Raman spectrum
dc.subjectUV
dc.subjectchemistry
dc.subjectconformation
dc.subjectheat
dc.subjecthydrogen bond
dc.subjectinfrared spectroscopy
dc.subjectnuclear magnetic resonance spectroscopy
dc.subjectquantum theory
dc.subjectRaman spectrometry
dc.subjecttemperature
dc.subjectthermodynamics
dc.subjectultraviolet spectrophotometry
dc.subjectvibration
dc.subjectNuclear magnetic resonance spectroscopy
dc.titleVibrational (FT-IR and FT-Raman), electronic (UV-Vis), NMR (1H and 13C) spectra and reactivity analyses of 4,5-dimethyl-o- phenylenediamine
dc.typeArticle

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