Solvent effects on structure and optical properties of push-pull molecules

堪萨斯州立大学的Anne Kelley教授在实验物理化学项目的支持下，对具有良好非线性光学响应潜力的分子进行高级光谱研究。通过定量模拟这些物质在溶液中的绝对共振拉曼强度和光谱，PI将实验确定溶剂环境对分子基态和最低激发态结构的影响。神经网络将用于拟合实验数据到模型。分子也将在5K下使用单分子发射光谱研究嵌入聚合物基质中的分子。如果要将这些分子结构整合到聚合物基质中以制造器件，那么能够量化光学和非线性光学响应与溶剂效应的关系是很重要的。这项工作将提高我们将复杂的光谱数据转化为新光学材料预测模型的能力。光学材料是光学计算和通信技术进步的需要。

Professor Anne Kelley of Kansas State University is supported by the Experimental Physical Chemistry Program to perform advanced spectroscopic studies of molecules with potential for good nonlinear optical responses. By quantitatively simulating the absolute resonance Raman intensities and optical spectra of these species in solution, the PI will experimentally determine the effect of solvent environment on the structures of both the ground and lowest excited electronic states of the molecules. Neural networks will be tried for fitting experimental data to models. The molecules will also be studied embedded in polymer matrices at 5K using single molecule emission spectroscopy. It is important to be able to quantify the relation of optical and nonlinear optical responses to solvent effects, if these molecular structures are to be incorporated into polymer matrices to fabricate devices. This work will improve our ability to convert sophisticated spectral data into predictive models for new optical materials. Optical materials are needed for advances in optical computing and communications.