Experimental FTIR and FT-Raman and theoretical studies on the molecular structures of monomer and dimer of 3-thiopheneacrylic acid

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dc.contributor.authorIssaoui N.
dc.contributor.authorGhalla H.
dc.contributor.authorBrandán S.A.
dc.contributor.authorBardak F.
dc.contributor.authorFlakus H.T.
dc.contributor.authorAtac A.
dc.contributor.authorOujia B.
dc.date.accessioned2024-07-22T08:10:54Z
dc.date.available2024-07-22T08:10:54Z
dc.date.issued2017
dc.description.abstractThis work presents an experimental and theoretical investigation on the properties of 3-thiopheneacrylic acid (3TAA) by using the FT-Raman and FT-IR spectra in the solid state. The structural, electronic, topological and vibrational properties of 3TAA were theoretically studied by using the hybrid B3LYP method with the 6-311++G (d,p) basis set. The complete assignments of the bands observed in both spectra were performed taking into account the presence of both monomer and dimer species of the acid. Two bands observed at 1682 and 1625 cm−1 attributed to the C[dbnd]C and C[dbnd]O stretching modes, respectively support the presence of the dimeric species in the solid phase. The percentages of intermolecular interactions are analyzed by Fingerprint plots of Hirshfeld surface. The natural bond orbital (NBO), atoms in molecules (AIM), frontier molecular orbitals (FMOs) and molecular electrostatic potential surface (MEPs) calculations were employed to determine the structural properties while the chemical selectivity or reactivity sites were revealed by using the Fukui functions. The GIAO and time-dependent density functional theory (TD-DFT) methods were used to predict the 1H and 13C NMR and electronic spectra of the acid. The diagrams of the density of state of that acid have been also presented. Finally, reasonable correlations between experimental and theoretical vibrational spectra were found. Effect of positioning and orientation of the acrylic group on the inhibitor characteristics on human MAOB enzyme of stable conformers of 3TAA is investigated in comparison with that of 3-2TAA and four selective inhibitors via molecular docking. © 2017 Elsevier B.V.
dc.identifier.DOI-ID10.1016/j.molstruc.2017.01.074
dc.identifier.issn00222860
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/15442
dc.language.isoEnglish
dc.publisherElsevier B.V.
dc.subjectChemical bonds
dc.subjectDensity functional theory
dc.subjectFourier transform infrared spectroscopy
dc.subjectHydrogen bonds
dc.subjectMolecular modeling
dc.subjectMolecular orbitals
dc.subjectMolecular orientation
dc.subjectMonomers
dc.subjectNuclear magnetic resonance
dc.subjectVibrational spectra
dc.subjectFrontier molecular orbitals
dc.subjectHirshfeld surfaces
dc.subjectHomo-lumo
dc.subjectIntermolecular interactions
dc.subjectMolecular docking
dc.subjectMolecular electrostatic potentials
dc.subjectTheoretical investigations
dc.subjectTime dependent density functional theory
dc.subjectDimers
dc.titleExperimental FTIR and FT-Raman and theoretical studies on the molecular structures of monomer and dimer of 3-thiopheneacrylic acid
dc.typeArticle

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