One-photon Absorption Characterizations, Dipole Polarizabilities and Second Hyperpolarizabilities of Chlorophyll a and Crocin
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Date
2018
Journal Title
Journal ISSN
Volume Title
Publisher
SCIENDO
Access Rights
info:eu-repo/semantics/openAccess
Abstract
The 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.
Description
Keywords
OPA wavelength, B3LYP functional, Ab-initio computation, Third-order optical nonlinearity
Journal or Series
OPEN CHEMISTRY
WoS Q Value
Q3
Scopus Q Value
Q2
Volume
16
Issue
1
