A cobalt (II) complex with 6-methylpicolinate: Synthesis, characterization, second- and third-order nonlinear optical properties, and DFT calculations

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dc.authoridAvci, Davut/0000-0002-9011-6191
dc.authoridSahin, Onur/0000-0003-3765-3235
dc.authoridTAMER, OMER/0000-0002-2241-789X
dc.authoridAtalay, Yusuf/0000-0001-8578-5801
dc.contributor.authorAlturk, Sumeyye
dc.contributor.authorAvci, Davut
dc.contributor.authorTamer, Omer
dc.contributor.authorAtalay, Yusuf
dc.contributor.authorSahin, Onur
dc.date.accessioned2025-03-23T19:40:59Z
dc.date.available2025-03-23T19:40:59Z
dc.date.issued2016
dc.departmentSinop Üniversitesi
dc.description.abstractA cobalt(II) complex of 6-methylpicolinic acid, [Co(6-Mepic)(2)(H2O)(2)]center dot 2H(2)O, was prepared and fully determined by single crystal X-ray crystal structure analysis as well as FT-IR, FT-Raman. UV-vis spectra were recorded within different solvents, to illustrate electronic transitions and molecular charge transfer within complex 1. The coordination sphere of complex 1 is a distorted octahedron according to single crystal X-ray results. Moreover, DFT (density functional theory) calculations with HSEH1PBE/6-311 G(d,p) level were carried out to back up the experimental results, and form base for future work in advanced level. Hyperconjugative interactions, intramolecular charge transfer (ICT), molecular stability and bond strength were researched by the using natural bond orbital (NBO) analysis. X-ray and NBO analysis results demonsrate that O-H center dot center dot center dot O hydrogen bonds between the water molecules and carboxylate oxygen atoms form a 2D supramolecular network, and also adjacent 2D networks connected by C-H center dot center dot center dot pi and pi center dot center dot center dot pi interactions to form a 3D supramolecular network. Additionally, the second- and third-order nonlinear optical parameters of complex 1 were computed at DFT/FISEH1PBE/6-311 G(d,p) level. The refractive index (n) was calculated by using the Lorentz-Lorenz equation in order to investigate polarization behavior of complex 1 in different solvent polarities. The first-order static hyperpolarizability ((3) value is found to be lower than pNA value because of the inversion symmetry around Co (II). But the second-order static hyperpolarizability (gamma) value is 2.45 times greater than pNA value (15 x 10(-30) esu). According to these results, Co(II) complex can be considered as a candidate to NLO material. Lastly molecular electrostatic potential (MEP), frontier molecular orbital energies and related molecular parameters for complex 1 were evaluated. (C) 2016 Elsevier Ltd. All rights reserved.
dc.identifier.doi10.1016/j.jpcs.2016.06.008
dc.identifier.endpage80
dc.identifier.issn0022-3697
dc.identifier.issn1879-2553
dc.identifier.scopus2-s2.0-84976319512
dc.identifier.scopusqualityQ1
dc.identifier.startpage71
dc.identifier.urihttps://doi.org/10.1016/j.jpcs.2016.06.008
dc.identifier.urihttps://hdl.handle.net/11486/6482
dc.identifier.volume98
dc.identifier.wosWOS:000383297100011
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherPergamon-Elsevier Science Ltd
dc.relation.ispartofJournal of Physics and Chemistry of Solids
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectX-ray structure determination
dc.subjectFT-IR, Raman
dc.subjectDFT/HSEH1PBE calculations
dc.subjectNLO properties
dc.subjectCo(II) complex with 6-methylpicolinate
dc.titleA cobalt (II) complex with 6-methylpicolinate: Synthesis, characterization, second- and third-order nonlinear optical properties, and DFT calculations
dc.typeArticle

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