Theoretical Calculation of the Optical Anisotropy of Substituted Cyclohexanesand Associated Bisphenyl Molecules Using Experimentally Derived Group Polarizabilities

M. S. Sulatha; S. Sivaram; U. Natarajan

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Theoretical Calculation of the Optical Anisotropy of Substituted Cyclohexanesand Associated Bisphenyl Molecules Using Experimentally Derived Group Polarizabilities

机译：使用实验衍生的基团极化率理论计算取代环己烷和相关联的联苯分子的光学各向异性

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A general method for the formulation of polarizability tensor and computation of optical anisotropy of a series of substituted cyclohexanes and their bisphenyl fragments, which are model analogues of corresponding polymers is presented. THe calculation makes use of the molecular geometry and conformations from forcefield simulations and the anisotropic polarizability tensors of the constituent groups derived from experiments reported in the literature. Cyclohexanes with phenyl group substitution show higher anisotropy than those with methyl substituents. For the same substitution, a higher optical anisotropy is observed for equatorial orientation than axial. The optical anisotropy for the cyclohexanes is dependent on the orientation of the substituent group rather than on its position, whereas for the bisphenyl fragments the anisotropy is dependent on both these factors along with the conformation of the whole molecule. All the cyclohexyl substituted bisphenyl fragments show lower optical anisotropy than diphenylpropane, a model analogue of bisphenol A polycarbonate that is widely used in optical applications. The results presented here have implications and potential applications in the ensign of molecules as well as polymers for optical media.

机译：提出了制备极化率张量和计算一系列取代的环己烷及其双苯基片段的光学各向异性的通用方法，所述取代的环己烷及其双苯基片段是相应聚合物的模型类似物。该计算利用了来自力场模拟的分子几何结构和构型，以及根据文献报道的实验得出的各组成基团的各向异性极化率张量。具有苯基取代基的环己烷比具有甲基取代基的环己烷具有更高的各向异性。对于相同的替换，与轴向相比，赤道取向的光学各向异性更高。环己烷的光学各向异性取决于取代基的取向，而不是其位置，而对于联苯片段，各向异性取决于这两个因素以及整个分子的构象。所有的环己基取代的联苯片段都比二苯丙烷（双酚A聚碳酸酯的模型类似物，在光学应用中广泛使用）显示出更低的光学各向异性。此处介绍的结果在分子以及光学介质用聚合物的设计方面具有意义和潜在的应用。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2003年第1期|共7页
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M. S. Sulatha; S. Sivaram; U. Natarajan;
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中图分类物理化学（理论化学）、化学物理学;
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1. Theoretical Calculation of the Optical Anisotropy of Substituted Cyclohexanesand Associated Bisphenyl Molecules Using Experimentally Derived Group Polarizabilities [J] . M. S. Sulatha, S. Sivaram, U. Natarajan The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2003,第1期

机译：使用实验衍生的基团极化率理论计算取代环己烷和相关联的联苯分子的光学各向异性
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Theoretical Calculation of the Optical Anisotropy of Substituted Cyclohexanesand Associated Bisphenyl Molecules Using Experimentally Derived Group Polarizabilities

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