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Jun 23, 2014Open    AccessArticle

Non-Linear Optical Properties of Substituted Hexatriene: AM1 and ab Initio Quantum Chemical Calculations

Nouar Sofiane Labidi

We report ab initio studies of the dipole polarizabilities (α) and first static hyperpolarizabilities (β) for a set of substituted hexatriene in which electron donating (D) and electron accepting (A) groups were introduced either end parts of the hexatriene chain NO2-(CH=CH)3-D. Geometries of all molecules were optimized at the Hartree-Fock HF/6-311 G(2d,p) level of theory. Polarizabilities of these molecules w