Synthesis, spectroscopic characterization, X-ray structure and DFT studies on 2,6-bis(1-benzyl-1H-benzo[d]imidazol-2-yl)pyridine

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dc.authoridOzdemir, Namik/0000-0003-3371-9874
dc.authoridCetinkaya, Bekir/0000-0002-4551-8650
dc.authoriddayan, osman/0000-0002-0764-1965
dc.contributor.authorInkaya, Ersin
dc.contributor.authorGunnaz, Salih
dc.contributor.authorOzdemir, Namik
dc.contributor.authorDayan, Osman
dc.contributor.authorDincer, Muharrem
dc.contributor.authorCetinkaya, Bekir
dc.date.accessioned2025-01-27T20:24:38Z
dc.date.available2025-01-27T20:24:38Z
dc.date.issued2013
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractThe title molecule, 2,6-bis(1-benzyl-1H-benzo[d]imidazol-2-yl)pyridine (C33H25N5), was synthesized and characterized by elemental analysis, FT-IR spectroscopy, one- and two-dimensional NMR spectroscopies, and single-crystal X-ray diffraction. In addition, the molecular geometry, vibrational frequencies and gauge-independent atomic orbital (GIAO) H-1 and C-13 NMR chemical shift values of the title compound in the ground state have been calculated using the density functional theory at the B3LYP/6-311G(d,p) level, and compared with the experimental data. The complete assignments of all vibrational modes were performed by potential energy distributions using VEDA 4 program. The geometrical parameters of the optimized structure are in good agreement with the X-ray crystallographic data, and the theoretical vibrational frequencies and GIAO H-1 and C-13 NMR chemical shifts show good agreement with experimental values. Besides, molecular electrostatic potential (MEP) distribution, frontier molecular orbitals (FMO) and non-linear optical properties of the title compound were investigated by theoretical calculations at the B3LYP/6-311G(d,p) level. The linear polarizabilities and first hyper polarizabilities of the molecule indicate that the compound is a good candidate of nonlinear optical materials. The thermodynamic properties of the compound at different temperatures were calculated, revealing the correlations between standard heat capacity, standard entropy, standard enthalpy changes and temperatures. (c) 2012 Elsevier B.V. All rights reserved.
dc.description.sponsorshipFaculty of Arts and Sciences, Ondokuz Mayis University, Turkey of the University Research Fund [F-279]
dc.description.sponsorshipWe wish to thank Prof. Dr. Orhan Buyukgungor for his help with the data collection and acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the STOE IPDS II diffractometer (purchased under Grant No. F-279 of the University Research Fund).
dc.identifier.doi10.1016/j.saa.2012.11.039
dc.identifier.endpage263
dc.identifier.issn1386-1425
dc.identifier.issn1873-3557
dc.identifier.pmid23261620
dc.identifier.scopus2-s2.0-84872478072
dc.identifier.scopusqualityQ1
dc.identifier.startpage255
dc.identifier.urihttps://doi.org/10.1016/j.saa.2012.11.039
dc.identifier.urihttps://hdl.handle.net/20.500.12428/22302
dc.identifier.volume103
dc.identifier.wosWOS:000315011600037
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherPergamon-Elsevier Science Ltd
dc.relation.ispartofSpectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectX-ray structure determination
dc.subjectIR and NMR spectroscopy
dc.subjectHMQC
dc.subjectDFT calculations
dc.subjectMolecular electrostatic potential (MEP)
dc.subjectNon-linear optical properties
dc.titleSynthesis, spectroscopic characterization, X-ray structure and DFT studies on 2,6-bis(1-benzyl-1H-benzo[d]imidazol-2-yl)pyridine
dc.typeArticle

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