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

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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.accessioned2020-03-26T19:54:55Z
dc.date.available2020-03-26T19:54:55Z
dc.date.issued2018
dc.departmentSelçuk Üniversitesien_US
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.en_US
dc.identifier.doi10.1515/chem-2018-0134en_US
dc.identifier.endpage1247en_US
dc.identifier.issn2391-5420en_US
dc.identifier.issue1en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage1242en_US
dc.identifier.urihttps://dx.doi.org/10.1515/chem-2018-0134
dc.identifier.urihttps://hdl.handle.net/20.500.12395/36820
dc.identifier.volume16en_US
dc.identifier.wosWOS:000454174200001en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherSCIENDOen_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.subjectOPA wavelengthen_US
dc.subjectB3LYP functionalen_US
dc.subjectAb-initio computationen_US
dc.subjectThird-order optical nonlinearityen_US
dc.titleOne-photon Absorption Characterizations, Dipole Polarizabilities and Second Hyperpolarizabilities of Chlorophyll a and Crocinen_US
dc.typeArticleen_US

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