THE INVESTIGATION OF SECOND-ORDER NONLINEAR OPTICAL PROPERTIES OF P-NITROPHENYLAZOANILINE: SECOND HARMONIC GENERATION AND AB INITIO COMPUTATIONS

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dc.contributor.authorKarakas, Asli
dc.contributor.authorKoc, Ziya Erdem
dc.contributor.authorFridrichova, Michaela
dc.contributor.authorNemec, Petr
dc.contributor.authorKroupa, Jan
dc.date.accessioned2020-03-26T18:31:46Z
dc.date.available2020-03-26T18:31:46Z
dc.date.issued2012
dc.departmentSelçuk Üniversitesien_US
dc.description.abstractp-nitrophenylazoaniline (1) belongs to the family of compounds with conjugated bonds and delocalized pi-electrons, structurally similar to the well known push-pull compound Disperse Red 1 (DR1).(1) Due to the assembly of the molecule, nonlinear optical (NLO) properties are expectable and can be more or less accurately predicted. To estimate the potential for second-order NLO properties, the electric dipole moment (mu), dispersion-free dipole polarizabilities (alpha) and first hyperpolarizabilities (beta) have been determined by density functional theory (DFT) quantum chemical calculations at B3LYP/6-311+G(d,p) level. According to the computation results, the synthesized compound exhibits non-zero beta values and it might have second-order NLO behavior. Title compound has been synthesized and characterized by FT-IR, H-1-NMR and UV-Vis spectroscopies. The maximum one-photon absorption (OPA) wavelengths were estimated to be shorter than 450nm by quantum mechanical computations using the configuration interaction (CI) method. The same result was achieved by UV-Vis spectra measurements, whereas the compound exhibited good optical transparency to the visible light. Quantitative measurements of second harmonic generation (SHG) at 800nm and 1064nm have been performed. The relative efficiency comparable with that of KDP (kalium diphosphate) has been observed with the exciting wavelength of 1064 nm, while the other wavelength led to strong absorption of produced light by the sample. In the following more detailed study on frequency-dependent first hyperpolarizabilities using time-dependent Hartree-Fock (TDHF) method have been computed at the wavelengths used in SHG measurements.en_US
dc.description.sponsorshipSelcuk UniversitySelcuk University [08601258]; Grant Agency of Charles University in Prague [58608]; Czech Science FoundationGrant Agency of the Czech Republic [203/09/0878]; Ministry of Education of the Czech RepublicMinistry of Education, Youth & Sports - Czech Republic [MSM0021620857]en_US
dc.description.sponsorshipThis work was supported by Selcuk University under grant number 08601258 and by the Grant Agency of Charles University in Prague (Grant No. 58608), Czech Science Foundation (Grant No. 203/09/0878), and it is a part of the long term Research Plan of the Ministry of Education of the Czech Republic (No. MSM0021620857).en_US
dc.identifier.doi10.1142/S0219633612500149en_US
dc.identifier.endpage221en_US
dc.identifier.issn0219-6336en_US
dc.identifier.issn1793-6888en_US
dc.identifier.issue1en_US
dc.identifier.scopusqualityN/Aen_US
dc.identifier.startpage209en_US
dc.identifier.urihttps://dx.doi.org/10.1142/S0219633612500149
dc.identifier.urihttps://hdl.handle.net/20.500.12395/28533
dc.identifier.volume11en_US
dc.identifier.wosWOS:000300432900014en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherWORLD SCIENTIFIC PUBL CO PTE LTDen_US
dc.relation.ispartofJOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRYen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.selcuk20240510_oaigen_US
dc.subjectNonlinear opticsen_US
dc.subjectsecond harmonic generationen_US
dc.subjectUV-Vis spectroscopyen_US
dc.subjectfirst static hyperpolarizabilityen_US
dc.subjectfirst dynamic hyperpolarizabilityen_US
dc.titleTHE INVESTIGATION OF SECOND-ORDER NONLINEAR OPTICAL PROPERTIES OF P-NITROPHENYLAZOANILINE: SECOND HARMONIC GENERATION AND AB INITIO COMPUTATIONSen_US
dc.typeArticleen_US

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