Experimental and theoretical characterization of the 2-(4-bromobenzyl)-5-ethylsulphonyl-1,3-benzoxazole

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dc.authoridUnver, Huseyin/0000-0003-3968-4385
dc.authoridPolat, Kamran/0000-0001-7617-2480
dc.authoridZeyrek, Celal Tugrul/0000-0001-6744-7841
dc.contributor.authorZeyrek, Celal Tugrul
dc.contributor.authorUnver, Huseyin
dc.contributor.authorArpaci, Ozlem Temiz
dc.contributor.authorPolat, Kamran
dc.contributor.authorIskeleli, Nazan Ocak
dc.contributor.authorYıldız, Mustafa
dc.date.accessioned2025-01-27T20:47:35Z
dc.date.available2025-01-27T20:47:35Z
dc.date.issued2015
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractSynthesis, crystal structure, Fourier transform infrared spectroscopy (FT-IR) and quantum mechanical studies of the 2-(4-bromobenzyl)-5-ethylsulphonyl-1,3-benzoxazole (C16H14NO3SBr) have been reported. The molecular structure obtained from X-ray single-crystal analysis of the investigated compound in the ground state has been compared using Hartree-Fock (HF) and density functional theory (DFT) with the functional B3LYP and B1B95 using the 6-311++G(d,p) basis set. In addition to the optimized geometrical structures, atomic charges, molecular electrostatic potential (MEP), natural bond orbital (NBO), nonlinear optical (NLO) effects and thermodynamic properties of the compound have been investigated by using DFT. The potential energy surface (PES) scans about four important torsion angles are performed by using B3LYP/6-311++G(d,p) level of theoretical approximation for the compound. The experimental (FT-IR) and calculated vibrational frequencies (using DFT) of the title compound have been compared. The total molecular dipole moment (mu), linear polarisability (alpha), and the first-order hyperpolarisability (beta) were predicted by using DFT with different basis sets 6-31G(d), 6-31+G(d,p), 6-31++G(d,p), 6-311+G(d) and 6-311++G(d,p) for investigating the effects of basis sets on the NLO properties. Our computational results yield that beta(tot) for the title compound is greater than those of urea. The standard thermodynamic functions were obtained for the title compound with the temperature ranging from 200 to 450 K. (C) 2014 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.molstruc.2014.10.001
dc.identifier.endpage37
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-84908520872
dc.identifier.scopusqualityQ1
dc.identifier.startpage22
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2014.10.001
dc.identifier.urihttps://hdl.handle.net/20.500.12428/24969
dc.identifier.volume1081
dc.identifier.wosWOS:000347495400004
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectBenzoxazoles
dc.subjectPES scan
dc.subjectDensity functional theory
dc.subjectSpectroscopy
dc.subjectNonlinear optical effects
dc.subjectOrganic light-emitting diode
dc.titleExperimental and theoretical characterization of the 2-(4-bromobenzyl)-5-ethylsulphonyl-1,3-benzoxazole
dc.typeArticle

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