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Theory of Electron Transfer Reactions in Liquid Crystalline Media

液晶介质中的电子转移反应理论

基本信息

批准号：
0304694
负责人：
Dmitry Matyushov
金额：
$ 29.4万
依托单位：
Arizona State University
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
2003
资助国家：
美国
起止时间：
2003-08-01 至 2006-07-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=0304694&HistoricalAwards=false
关键词：
Theory Electron Transfer Reactions Liquid

项目摘要

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.

亚利桑那州立大学的Dmitry Matyushov教授得到了理论和计算化学项目的支持，以开发和应用适用于液晶介质中电子转移反应研究的计算理论。该研究涉及预测分子的结构性质如何在电子转移反应期间发生变化。该研究涉及分子电子学、光电子学、液晶和薄膜中的相关取向顺序、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。理论方法依赖于微观模型的电势波动，电子转移反应的宏观唯象理论和计算机模拟的供体-受体复合物在液晶溶剂。从外部远程控制溶液或晶体中分子组分的结构的能力在技术和社会中具有许多有用的应用。这种控制可以通过使系统经受低水平的激光来间接实现，所述激光被调谐以重新排列分子内的电子。由此产生的电子重排可以促进分子的结构变化，从而改变材料的性质。理论和计算方法的开发，使预测和优化这样的结构变化。潜在的技术影响是多方面的，包括人工组装视网膜、对光合作用的理解和改进的平板显示器。