الفهرس 
Electronic structure, Spectra, Non-linear optical properties and Biological Activity of Some chromene Derivatives
CONTENTSOnly 14 pages are availabe for public view
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Abstract
The electronic structure of some 4H-benzo[h]chromene derivatives are
investigated theoretically at the B3LYP/6-311++G (d,p) level of theory. The extent of
delocalization and intramolecular charge transfer are estimated and discussed in terms of
natural bond orbital analysis (NBO) and second order perturbation interactions between
donor and acceptor MOs. The calculated EHOMO and ELUMO energies of the studied
compounds can be used to calculate the global properties; chemical hardness (η), softness
(S) and electronegativity (χ). The equilibrium geometries of the studied compounds are
determined, and it was found that these geometries are non-planar. The calculated nonlinear
optical parameters (NLO); polarizability (α), anisotropy of the polarizibility (Δα) and first
order hyperpolarizibility (β) of the studied compounds show promising optical properties.
The molecular electrostatic potential (MEP) and Local reactivity descriptors (fukui function)
have been studied for the title compound and its derivatives at the same level of theory.
Electronic spectra of 4H-benzo[h]chromene derivatives in different organic solvents such as
1,4-Dioxane and DiChloroEthane as non-polar solvents and Ethanol, Methanol and
Acetonitrile as polar solvents, are investigated experimentally and theoretically using the
time dependent density functional theory (TD-DFT) method at the B3LYP/6-311++G(d,p)
level of the theory. The origin of the spectrum of the parent compound is found to be an
additive one. The solvent effect is investigated experimentally and theoretically and a blue
shift is discerned