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 were calculated at the same level of
theory. To understand this phenomenon in the context of molecular orbital
picture, we examined the molecular HOMOs and molecular LUMOs energies. The
study revealed that the substituted hexatriene had large β values and hence may have potential applications in the development
of non linear optical materials.
Cite this paper
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