Theory of Electron Transfer Reactions in Liquid Crystalline Media

亚利桑那州立大学的Dmitry Matyushov教授得到了理论和计算化学计划的支持，开发和应用适合于研究液晶介质中电子转移反应的计算理论。这项研究致力于预测分子的结构性质在电子转移反应中如何变化。这项研究涉及分子电子学、光电子学、液晶及其在薄膜中的取向有序、光合作用和分子电荷转移过程中的自发中性离子相变等领域。理论方法依赖于电势涨落的微观模拟、电子转移反应的唯象宏观理论和液晶溶剂中供体-受体络合物的计算机模拟。在溶液或晶体中对分子结构进行外部和远程控制的能力在技术和社会上有许多有用的应用。这种控制可以间接地通过使系统受到低水平的激光来实现，这种激光可以被调谐来重新排列分子内的电子。由此产生的电子重排可能会促进分子结构的变化，从而改变材料的性质。发展了能够预测和优化这种结构变化的理论和计算方法。潜在的技术影响有很多，包括人工组装的视网膜，对光合作用的理解，以及改进的平板显示器。

Professor Dmitry Matyushov, of Arizona State University, is supported by the Theoretical and Computational Chemistry Program to develop and apply computational theories amenable to the study of electron transfer reactions in liquid crystalline media. The research deals with predicting how the structural properties of molecules change during electron transfer reactions. The research is relevant to the area of molecular electronics, optoelectronics, liquid crystals and related orientational order in films, photosynthesis and spontaneous neutral-ion phase transitions in molecular charge-transfer processes. The theoretical approach relies on microscopic modeling of electric potential fluctuations, a phenomenological macroscopic theory of electron transfer reactions and computer simulations of donor-acceptor complexes in liquid crystal solvents. The ability to externally and remotely control the structure of molecular constituents in solution or crystals has many useful applications in technology and to society. Such control may be indirectly accomplished by subjecting the system to low levels of laser light that is tuned to rearrange the electrons within molecules. The resulting electronic rearrangement may then promote structural changes of the molecules that can change the properties of the material. Theoretical and computational methods are developed that enable the prediction and optimization of such structural changes. Potential technological impacts are numerous and include artificial assembled retinas, the understanding of photosynthesis, and improved flat panel displays.