The predicted electro-optic coefficient r33r33 of nonlinear optical polymers containing a range of donor-π-acceptor merocyanine chromophores

•23 members of a class of non-linear optical chromophores were considered.•Representative members had been modified to optimize the molecular response.•The electro-optic coefficients in host–guest polymers were predicted.•The predictions are significantly lower than the benchmark compound lithium niobate.•Higher responses than those calculated may be difficult to achieve experimentally.

The predicted electro-optic coefficient r33r33 of host–guest polymers containing members of a class of merocyanine chromophores with varied donor groups and conjugation lengths has been calculated from their molecular properties using nonlinear optical theory. The r33r33 for a number density of 1×10201×1020 cm−3 and typical experimental conditions was calculated to span a range of 2–14 pm/V with an average response of 9 pm/V. Experimental measurements reported elsewhere indicate that, for these compounds, effective number densities greater than 1×10201×1020 cm−3 can be difficult to achieve, which leaves the best calculated r33r33 value significantly lower than that of the benchmark compound LiNbO3.