Experimental and Theoretical Investigations on Quadratic and Cubic Optical Nonlinearities of Cu(II), Co(II), Cd(II), Hg(II), Mn(II), and Zn(II) Transition Metal Coordination Complexes

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dc.authoridGuergouri, Mounia/0000-0002-4811-9671
dc.authoridGOZUTOK, AYSUN/0000-0002-7294-2916
dc.authoridWaszkowska, Karolina/0000-0003-0746-7327
dc.authorid, Bouchouit/0000-0002-7877-0385
dc.authoridKarakaya, Mustafa/0000-0001-6663-9008
dc.authoridBouraiou, Abdelmalek/0000-0002-5208-6390
dc.contributor.authorBelahlou, Hadjer
dc.contributor.authorKarakas, Asli
dc.contributor.authorWaszkowska, Karolina
dc.contributor.authorGozutok, Aysun
dc.contributor.authorKarakaya, Mustafa
dc.contributor.authorGuergouri, Mounia
dc.contributor.authorBouraiou, Abdelmalek
dc.date.accessioned2025-03-23T19:35:53Z
dc.date.available2025-03-23T19:35:53Z
dc.date.issued2023
dc.departmentSinop Üniversitesi
dc.description.abstractA seriesof Cu(II), Co(II), Cd(II), Hg(II), Mn(II), and Zn(II)complexes (1-6) of (1-methyl-1H-imidazol-2-yl)(phenyl)methanone ligand (L) have been prepared and structurally characterized using single-crystalX-ray diffraction. A study of electrochemical properties has beenconducted by cyclic voltammetry. Transition metal coordination complexesare known to have promising optical nonlinearity behavior. So, toexplore the quadratic and cubic nonlinear optical (NLO) phenomenaof title transition metal coordination structures, several experimentaland theoretical investigations have been introduced, and their resultshave been evaluated. The second-harmonic generation (SHG) and third-harmonicgeneration (THG) techniques by means of the Maker fringe setup havebeen performed to analyze and evaluate the quadratic (& chi;((2))) and cubic (& chi;((3))) susceptibilities onthin films of 1-6 at 1064 nm. The maximum one-photonabsorption (OPA) wavelengths (& lambda;(max)) of 1-6 have been measured utilizing UV-visspectral analysis. To acquire the electric dipole moment (& mu;),static dipole polarizability (& alpha;), and first hyperpolarizability(& beta;) values of 1-6, we have taken advantageof the density functional theory (DFT) at the B3LYP level. The time-dependentHartree-Fock (TDHF) that is known as a very productive quantummechanical procedure has been chosen to achieve the static secondhyperpolarizabilities (& gamma;) and dynamic & alpha;, & beta;, & gamma;,& chi;((2)), and & chi;((3)) for 1-6. The measured data on the & chi;((2)), & chi;((3)), and (& lambda;(max)) results for 1-6 have been confronted with their correspondingcalculated values from the TDHF approach and the configuration interaction(CI) method including all doubly occupied molecular orbitals (MOs).Our calculation results of microscopic dipole polarizabilities andhyperpolarizabilities for 1-6 havealso been crosschecked with similar structures given in the previousworks and outcomes of several reference samples. The second- and third-orderNLO efficiencies produced theoretically and experimentally of thetitle materials have been outlined, revealing that the complexes withclosed-shell electronic states have turned out increments of second-and third-order susceptibility responses. This work has also elucidatedthat the substitutions of metallic cations (Cu2+, Co2+, Cd2+, Hg2+, Mn2+, andZn(2+)) have created favorable impacts upon & chi;((2)) and & chi;((3)) conclusions. Furthermore, we have surveyedthe first and second frontier MOs and their energy gap values viaDFT. Structural characterization and linearand NLO characteristicsof a series of six transition metal coordination complexes. The SHGand THG measurements at 1064 nm have been performed to obtain second-and third-order NLO susceptibilities. To entirely comprehend the second-and third-order NLO phenomena, detailed density functional theoryand ab initio quantum mechanical calculations have also been effectuatedto acquire dispersion-free dipole polarizabilities, second- and third-orderhyperpolarizabilities, and susceptibilities for studied compounds.
dc.identifier.doi10.1021/acs.cgd.3c00251
dc.identifier.endpage6348
dc.identifier.issn1528-7483
dc.identifier.issn1528-7505
dc.identifier.issue9
dc.identifier.scopus2-s2.0-85169324411
dc.identifier.scopusqualityQ1
dc.identifier.startpage6331
dc.identifier.urihttps://doi.org/10.1021/acs.cgd.3c00251
dc.identifier.urihttps://hdl.handle.net/11486/5956
dc.identifier.volume23
dc.identifier.wosWOS:001048151400001
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherAmer Chemical Soc
dc.relation.ispartofCrystal Growth & Design
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectNlo Properties
dc.subject2nd-Harmonic Generation
dc.subject2nd-Order
dc.subjectDerivatives
dc.subjectCrystal
dc.subjectHyperpolarizabilities
dc.subjectMolecules
dc.subjectBeta
dc.subjectDesign
dc.titleExperimental and Theoretical Investigations on Quadratic and Cubic Optical Nonlinearities of Cu(II), Co(II), Cd(II), Hg(II), Mn(II), and Zn(II) Transition Metal Coordination Complexes
dc.typeArticle

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