Structural, spectroscopic, electronic, nonlinear optical and thermodynamic properties of a synthesized Schiff base compound: A combined experimental and theoretical approach

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dc.authoridKazici, Mehmet/0000-0001-9048-7788
dc.authoridGokce, Halil/0000-0003-2258-859X
dc.authoridOZTURK, NURI/0000-0001-8742-0160
dc.contributor.authorGokce, Halil
dc.contributor.authorOzturk, Nuri
dc.contributor.authorKazici, Mehmet
dc.contributor.authorGoreci, Cigdem Yorur
dc.contributor.authorGunes, Serap
dc.date.accessioned2024-12-24T19:27:30Z
dc.date.available2024-12-24T19:27:30Z
dc.date.issued2017
dc.departmentSiirt Üniversitesi
dc.description.abstractA Schiff base compound, 2-[(1H-benzimidazol-2-ylimino)methy1]-4-bromophenol (BISB), was synthesized and its spectroscopic characterization was performed using experimental methods such as FT-IR, Raman, proton and carbon -13 NMR chemical shifts and UV Vis. spectroscopies. Density functional theory (DFT/B3LYP/6-311G(d,p)) computations were used to investigate the optimized molecular geometry, conformational forms, harmonic vibrational wavenumbers, NMR chemical shifts, UV Vis. spectroscopic parameters, natural bond orbital (NBO) analysis, HOMO-LUMO energies, nonlinear optical (NLO) properties, molecular electrostatic potential (MEP) map, atomic charges and thermodynamic properties of the BISB molecule. The assignments of vibrational modes were performed by means of potential energy distribution (PED) using VEDA4 program, The NBO analysis was used to investigate intramolecular hyrogen bonding (O-H center dot center dot center dot N), bond species, hyperconjugation interactions and intramolecular charge transfers (ICTs). Considering the computed HOMO and LUMO energies, the quantum molecular descriptors such as ionization potential (I), electron affinity (A), chemical hardness (eta), chemical softness (zeta), electronegativity (chi), chemical potential (mu) and electrophilicity index (omega) parameters were investigated for the BISB molecule. DFT computations were also performed to determine the dipole moment (mu) the mean polarizability (alpha), the anisotropy of the polarizability (Delta alpha) and the first hyperpolarizability (beta(0)) values. The recorded experimental spectroscopic results are in a good harmony with the computed data. (C) 2017 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.molstruc.2017.01.089
dc.identifier.endpage302
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85012093586
dc.identifier.scopusqualityQ1
dc.identifier.startpage288
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2017.01.089
dc.identifier.urihttps://hdl.handle.net/20.500.12604/6669
dc.identifier.volume1136
dc.identifier.wosWOS:000397375800030
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241222
dc.subjectVibrational spectroscopy
dc.subjectNMR chemical shifts
dc.subjectElectronic properties
dc.subjectDFT computations
dc.subjectNLO analysis
dc.subjectThermodynamic properties
dc.titleStructural, spectroscopic, electronic, nonlinear optical and thermodynamic properties of a synthesized Schiff base compound: A combined experimental and theoretical approach
dc.typeArticle

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