One-photon Absorption Characterizations, Dipole Polarizabilities and Second Hyperpolarizabilities of Chlorophyll a and Crocin

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dc.authoridEL KOUARI, Youssef/0000-0001-8681-8011
dc.authoridSAHRAOUI, Bouchta/0000-0002-3934-2839
dc.authoridCEYLAN, YUSUF/0000-0003-0588-1188
dc.authoridKARAKAS, ASLI/0000-0002-9034-5840
dc.authoridKarakaya, Mustafa/0000-0001-6663-9008
dc.authoridEREN, NURETDIN/0000-0002-2275-8715
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.accessioned2025-03-23T19:30:17Z
dc.date.available2025-03-23T19:30:17Z
dc.date.issued2018
dc.departmentSinop Üniversitesi
dc.description.abstractThe dispersion-free dipole polarizability (alpha) computations for chlorophyll a (1) and crocin (2) have been achieved by density functional theory (DFT) at B3LYP/ 6-31G(d) level. The measured one-photon absorption (OPA) wavelengths are quite consistence with the theoretically obtained values. Ab-initio quantum chemical calculations (time-dependent Hartree-Fock (TDHF)) have been implemented to reveal the static second hyperpolarizabilities (gamma) and dynamic dipole polarizabilities of the title molecules. The examined compounds display gamma with non-zero values, introducing their third-order nonlinear optical (NLO) phenomena. The first and second frontier molecular orbitals of the investigated molecules have been also derived from DFT.
dc.identifier.doi10.1515/chem-2018-0134
dc.identifier.endpage1247
dc.identifier.issn2391-5420
dc.identifier.issue1
dc.identifier.scopus2-s2.0-85059556387
dc.identifier.scopusqualityQ2
dc.identifier.startpage1242
dc.identifier.urihttps://doi.org/10.1515/chem-2018-0134
dc.identifier.urihttps://hdl.handle.net/11486/5061
dc.identifier.volume16
dc.identifier.wosWOS:000454174200001
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.subjectOPA wavelength
dc.subjectB3LYP functional
dc.subjectAb-initio computation
dc.subjectThird-order optical nonlinearity
dc.titleOne-photon Absorption Characterizations, Dipole Polarizabilities and Second Hyperpolarizabilities of Chlorophyll a and Crocin
dc.typeArticle

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