Theoretical Diagnostics of Second and Third-order Hyperpolarizabilities of Several Acid Derivatives

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dc.authoridEL KOUARI, Youssef/0000-0001-8681-8011
dc.authoridCEYLAN, YUSUF/0000-0003-0588-1188
dc.authoridSAHRAOUI, Bouchta/0000-0002-3934-2839
dc.authoridEREN, NURETDIN/0000-0002-2275-8715
dc.authoridKARAKAS, ASLI/0000-0002-9034-5840
dc.authoridKarakaya, Mustafa/0000-0001-6663-9008
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.accessioned2025-03-23T19:30:16Z
dc.date.available2025-03-23T19:30:16Z
dc.date.issued2019
dc.departmentSinop Üniversitesi
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.
dc.identifier.doi10.1515/chem-2019-0020
dc.identifier.endpage156
dc.identifier.issn2391-5420
dc.identifier.issue1
dc.identifier.scopus2-s2.0-85064990188
dc.identifier.scopusqualityQ2
dc.identifier.startpage151
dc.identifier.urihttps://doi.org/10.1515/chem-2019-0020
dc.identifier.urihttps://hdl.handle.net/11486/5060
dc.identifier.volume17
dc.identifier.wosWOS:000467329500004
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherDe Gruyter Poland Sp Z O O
dc.relation.ispartofOpen Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WOS_20250323
dc.subjectElectric dipole moment
dc.subjectSecond-order nonlinear optic
dc.subjectThird-order nonlinear optic
dc.titleTheoretical Diagnostics of Second and Third-order Hyperpolarizabilities of Several Acid Derivatives
dc.typeArticle

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