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

• Main Authors: Karakas, Asli, Ceylan, Yusuf, Karakaya, Mustafa, Taser, Mehmet, Terlemez, B.B., Eren, Nuretdin, El Kouari, Youssef, Lougdali, Meriem, Arof, Abdul Kariem, Sahraoui, Bouchtra
• Format: Article
• Published: De Gruyter 2018
• Subjects: Q Science (General); QC Physics
• Online Access: http://eprints.um.edu.my/21693/; https://doi.org/10.1515/chem-2018-0134

The dispersion-free dipole polarizability (α) 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 (γ) and dynamic dipole polarizabilities of the title molecules. The examined compounds display γ 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.