Karakas, A.Ceylan, Y.Karakaya, M.Taser, M.Terlemez, B. B.Eren, N.El Kouari, Y.2020-03-262020-03-2620182391-5420https://dx.doi.org/10.1515/chem-2018-0134https://hdl.handle.net/20.500.12395/36820The 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.en10.1515/chem-2018-0134info:eu-repo/semantics/openAccessOPA wavelengthB3LYP functionalAb-initio computationThird-order optical nonlinearityArticle16112421247Q2WOS:000454174200001Q3