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25 February 1993 Theoretical evaluation of novel organic materials for electro-optic modulation
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Calculations are reported on the structure of donor-acceptor phenylazobenzenes, phenylazonaphthalenes, phenylazoanthracenes, and phenylazoheterocycles using the AM1 molecular orbital method. The spectra and hyperpolarizabilities of these systems have been calculated using a modified version of the sum-over-states CNDOVSB method specifically parameterized for electro-optic modulation. The replacement of one phenyl ring of the phenylazobenzenes by naphthalene or anthracene results in a modest increase in the hyperpolarizability but the value obtained is highly dependent on the position of the donor group and the tautomeric form. Enhanced values are obtained when a heterocyclic ring is incorporated into the azoarene with the largest value obtained for a donor-acceptor naphthylazothiophene. Substantial resonance enhancement effects occur for those derivatives which absorb in the red or infrared region of the spectrum.
© (1993) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.
John O. Morley "Theoretical evaluation of novel organic materials for electro-optic modulation", Proc. SPIE 1775, Nonlinear Optical Properties of Organic Materials V, (25 February 1993);

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