FT-IR and FT-Raman, NMR and UV spectroscopic investigation and hybrid computational (HF and DFT) analysis on the molecular structure of mesitylene

Simple item page
dc.contributor.authorKose E.
dc.contributor.authorAtac A.
dc.contributor.authorKarabacak M.
dc.contributor.authorNagabalasubramanian P.B.
dc.contributor.authorAsiri A.M.
dc.contributor.authorPeriandy S.
dc.date.accessioned2024-07-22T08:18:44Z
dc.date.available2024-07-22T08:18:44Z
dc.date.issued2013
dc.description.abstract(Graph Presented) The spectroscopic properties of mesitylene were investigated by FT-IR, FT-Raman, UV, 1H and 13C NMR techniques. The geometrical parameters and energies have been obtained from density functional theory (DFT) B3LYP method and Hartree-Fock (HF) method with 6-311++G(d,p) and 6-311G(d,p) basis sets calculations. The geometry of the molecule was fully optimized, vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and PQS program. Total and partial density of state (TDOS and PDOS) and also overlap population density of state (OPDOS) diagrams analysis were presented. 13C and 1H NMR chemical shifts were calculated by using the gauge-invariant atomic orbital (GIAO) method. The electronic properties, such as excitation energies, oscillator strength, wavelengths, HOMO and LUMO energies, were performed by time-dependent density functional theory (TD-DFT) results complements with the experimental findings. The results of the calculations were applied to simulate spectra of the title compound, which show excellent agreement with observed spectra. Besides, frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) and thermodynamic properties were performed. Reduced density gradient (RDG) of the mesitylene was also given to investigate interactions of the molecule. © 2013 Elsevier B.V. All rights reserved.
dc.identifier.DOI-ID10.1016/j.saa.2013.07.070
dc.identifier.issn13861425
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/17408
dc.language.isoEnglish
dc.publisherElsevier B.V.
dc.subjectBenzene Derivatives
dc.subjectMagnetic Resonance Spectroscopy
dc.subjectModels, Molecular
dc.subjectSpectrophotometry, Ultraviolet
dc.subjectSpectroscopy, Fourier Transform Infrared
dc.subjectSpectrum Analysis, Raman
dc.subjectChemical analysis
dc.subjectComputation theory
dc.subjectComputational chemistry
dc.subjectElectronic properties
dc.subjectGeometry
dc.subjectMolecular orbitals
dc.subjectMolecules
dc.subjectNuclear magnetic resonance
dc.subjectOscillators (electronic)
dc.subjectPopulation statistics
dc.subjectQuantum chemistry
dc.subjectQuantum theory
dc.subjectSpectroscopic analysis
dc.subjectUltraviolet spectroscopy
dc.subjectDFT and HF
dc.subjectFT-IR
dc.subjectHOMO-LUMO
dc.subjectMesitylene
dc.subjectNMR
dc.subjectRaman
dc.subjectUV
dc.subject1,3,5 trimethylbenzene
dc.subjectbenzene derivative
dc.subjectDft and hf
dc.subjectFrontier molecular orbitals
dc.subjectHomo-lumo
dc.subjectMesitylene
dc.subjectMolecular electrostatic potentials
dc.subjectRaman
dc.subjectSpectroscopic investigations
dc.subjectTime dependent density functional theory
dc.subjectarticle
dc.subjectchemical structure
dc.subjectchemistry
dc.subjectDFT and HF
dc.subjectFT-IR
dc.subjectHOMO-LUMO
dc.subjectinfrared spectroscopy
dc.subjectnuclear magnetic resonance
dc.subjectnuclear magnetic resonance spectroscopy
dc.subjectRaman
dc.subjectRaman spectrometry
dc.subjectultraviolet radiation
dc.subjectultraviolet spectrophotometry
dc.subjectDensity functional theory
dc.titleFT-IR and FT-Raman, NMR and UV spectroscopic investigation and hybrid computational (HF and DFT) analysis on the molecular structure of mesitylene
dc.typeArticle

Files

Collections

Scopus Koleksiyonu