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

DOI: 10.4236/oalib.1100420, PP. 1-10

Subject Areas: Organic Polymer Materials, Computational Chemistry, Quantum Chemistry, Theoretical Chemistry

Keywords: Ab Initio, Polarizability, Non-Linear Optics, Hyperpolarizability

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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.

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Labidi, N. S. (2014). Non-Linear Optical Properties of Substituted Hexatriene: AM1 and ab Initio Quantum Chemical Calculations. Open Access Library Journal, 1, e420. doi:


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