Acebal P, Blaya S, Carretero L
Departamento de Ciencia y Tecnologia de Materiales, Universidad Miguel Hernández, Avendia Ferrocarril s/n Apartado Postal 03202 Ed. Torrevaillo, Elx (Alicante) Spain.
J Chem Phys. 2004 Nov 1;121(17):8602-10. doi: 10.1063/1.1803543.
In this paper we study the effect of the chromophores' beta tensor active components on the diffraction efficiency of a high T(g) photorefractive polymer. In particular, we study the two simplest structures with nonvanishing dipole moment, the one-dimension push-pull systems, and the Lambda-shaped chromophores. We have developed a model that relate the diffraction efficiency expression with experimental conditions and microscopic properties of the molecules used. Using this model we determine the optimum experimental conditions for both kinds of chromophores and the criteria for the design of chromophores with improved microscopic properties. The model was also used to evaluate the diffraction efficiency of the chromophore Disperse Red 1 (DR1) with a good agreement with experimental data present in bibliography, and of other chromophores selected with the criteria derived from the model, using quantum mechanical calculations to obtain the microscopic properties. Using the designed chromophores diffraction efficiencies more than one order of magnitude higher than that calculated for DR1 with the experimental conditions has been obtained in simulations. These chromophores also exhibit a low dependency of eta on the electric field polarization in contrast to the DR1 or the low T(g) photoreactive materials.
在本文中,我们研究了发色团的β张量活性成分对高玻璃化转变温度(T(g))光折变聚合物衍射效率的影响。具体而言,我们研究了具有非零偶极矩的两种最简单结构,即一维推挽体系和λ形发色团。我们开发了一个模型,该模型将衍射效率表达式与实验条件及所用分子的微观性质联系起来。利用这个模型,我们确定了这两种发色团的最佳实验条件以及具有改善微观性质的发色团设计标准。该模型还用于评估发色团分散红1(DR1)的衍射效率,其与文献中的实验数据吻合良好,并且用于评估根据该模型推导标准选择的其他发色团的衍射效率,通过量子力学计算来获得微观性质。在模拟中,使用所设计的发色团获得的衍射效率比在实验条件下为DR1计算的衍射效率高出一个多数量级。与DR1或低玻璃化转变温度的光反应材料相比,这些发色团的衍射效率η对电场极化的依赖性也较低。