Theoretical diagnostics of second and third-order hyperpolarizabilities of several acid derivatives

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dc.contributor.authorKarakas, A.
dc.contributor.authorCeylan, Y.
dc.contributor.authorKarakaya, M.
dc.contributor.authorTaser, M.
dc.contributor.authorTerlemez, B. B.
dc.contributor.authorEren, N.
dc.contributor.authorEl Kouari, Y.
dc.date.accessioned2020-03-26T20:19:36Z
dc.date.available2020-03-26T20:19:36Z
dc.date.issued2019
dc.departmentSelçuk Üniversitesi, Fen Fakültesi, Fizik Bölümüen_US
dc.description.abstractThe density functional theory (DFT) at B3LYP/6-31G(d) level has been utilized to achieve the electric dipole moment (mu), static dipole polarizability (alpha) and first hyperpolarizability (beta) values for ferulic acid (1) and chenodeoxycholic acid (2). The time-dependent Hartree-Fock (TDHF) technique as a powerful quantum chemical method has been implemented to reveal the dynamic alpha, beta and third-order hyperpolarizabilities (gamma) of the examined compounds. Our computational conclusions have been compared with the results of similar materials in the literature. The first and second frontier molecular orbitals (MOs) and their band gaps have also been investigated by means of DFT.en_US
dc.identifier.citationKarakas, A., Ceylan, Y., Karakaya, M., Taser, M., Terlemez, B. B., Eren, N., El Kouari, Y., Lougdali, M., Arof, A. K., Sahraoui, B. (2019). Theoretical Diagnostics of Second and Third-order Hyperpolarizabilities of Several Acid Derivatives. Open Chemistry, 17(1), 151-156.
dc.identifier.doi10.1515/chem-2019-0020en_US
dc.identifier.endpage156en_US
dc.identifier.issn2391-5420en_US
dc.identifier.issue1en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage151en_US
dc.identifier.urihttps://dx.doi.org/10.1515/chem-2019-0020
dc.identifier.urihttps://hdl.handle.net/20.500.12395/38337
dc.identifier.volume17en_US
dc.identifier.wosWOS:000467329500004en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorKarakas, A.
dc.institutionauthorCeylan, Y.
dc.institutionauthorTerlemez, B. B.
dc.institutionauthorEren, N.
dc.language.isoenen_US
dc.publisherDE GRUYTER POLAND SP ZOOen_US
dc.relation.ispartofOPEN CHEMISTRYen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.selcuk20240510_oaigen_US
dc.subjectElectric dipole momenten_US
dc.subjectSecond-order nonlinear opticen_US
dc.subjectThird-order nonlinear opticen_US
dc.titleTheoretical diagnostics of second and third-order hyperpolarizabilities of several acid derivativesen_US
dc.typeArticleen_US

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