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

Karakas, Asli and Ceylan, Yusuf and Karakaya, Mustafa and Taser, Mehmet and Terlemez, B.B. and Eren, Nuretdin and El Kouari, Youssef and Lougdali, Meriem and Arof, Abdul Kariem and Sahraoui, Bouchtra (2018) One-photon Absorption Characterizations, Dipole Polarizabilities and Second Hyperpolarizabilities of Chlorophyll a and Crocin. Open Chemistry, 16 (1). pp. 1242-1247. ISSN 2391-5420

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Official URL: https://doi.org/10.1515/chem-2018-0134

Abstract

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.

Item Type: Article
Uncontrolled Keywords: Ab-initio computation; B3LYP functional; OPA wavelength; Third-order optical nonlinearity
Subjects: Q Science > Q Science (General)
Q Science > QC Physics
Divisions: Faculty of Science > Dept of Physics
Depositing User: Ms. Juhaida Abd Rahim
Date Deposited: 22 Jul 2019 06:37
Last Modified: 22 Jul 2019 06:37
URI: http://eprints.um.edu.my/id/eprint/21693

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