Spectroscopic and Electronic Structure Studies of Molecular Electron Transport and Excited State Processes

本研究由化学系化学结构、动力学和机理-B计划资助，由美国麻省理工学院化学系的Martin L。新墨西哥州大学化学和化学生物学系的柯克正在开发和研究新的分子电子供体-受体系统。这些新系统将增强我们对新兴分子电子学领域的知识和理解，并对太阳能转换设备、光电子学、光化学和光子学中发生的技术相关过程产生新的见解。这项研究的长期目标是了解分子设计原理如何影响分子的电子传输和激发态寿命和过程。该项目是跨学科的，涉及与物理和材料化学相关的有机和无机化学概念。该研究小组位于西班牙裔服务和少数民族服务研究所，因此，研究活动包括代表性不足的少数民族学生的广泛参与。 柯克教授和他的团队通过与国际大学，阿尔伯克基学院和新墨西哥州理工学院的关系，让本科生和高中生参与研究项目，促进教学，培训和学习的同时，推进发现和理解。 柯克教授在新墨西哥州的博物馆进行公开讲座，共同组织碲化物科学研究中心会议（量子信息处理的分子和机制），并向公众（新墨西哥州的能源前景）和本科生（分子高速公路：分子如何直接电子交通）讲课。对社会的潜在好处包括量子器件技术的进步。供体-受体系统提供了一个方便的平台，以解决分子电子学和激发态过程中的技术相关问题。所研究的供体-受体分子具有新颖的电子结构，定义了它们的基态性质和激发态电子物理。在这个项目中，化学合成和光谱方法通过理论和计算来增强，以了解分子和更复杂的扩展系统之间的相互关系。该项目的目标侧重于使用精心设计的供体-受体分子，包括磁交换耦合供体-桥-受体双自由基系统，以弥合关键的知识差距，并探索计算的分子电导值与实验光谱和磁性数据之间的关系。 这些实验可能为单分子电导和分子整流提供新的见解。 该项目还解决了振动自旋轨道耦合和各向异性共价对激发态寿命的贡献;以及电子激发态中多个成对自旋交换相互作用的复杂性。该奖项反映了NSF的法定使命，并通过使用基金会的智力价值和更广泛的影响审查标准进行评估，被认为值得支持。

In this project, funded by the Chemical Structure, Dynamics and Mechanisms-B Program of the Chemistry Division, Professor Martin L. Kirk of the Department of Chemistry and Chemical Biology at the University of New Mexico is developing and studying new molecular electron donor-acceptor systems. These novel systems will enhance our knowledge and understanding of the emerging field of molecular electronics and develop new insights into technologically-relevant processes that occur in solar energy conversion devices, optoelectronics, photochemistry, and photonics. The long-term goal of this research is to understand how molecular design principles can be used to affect molecular electron transport and excited state lifetimes and processes. The project is interdisciplinary and involves organic and inorganic chemistry concepts that are interrelated with physics and materials chemistry. This research team is located at a Hispanic Serving and Minority Serving Institute and thus, the research activities include broad participation by underrepresented minority students. Professor Kirk and his team advance discovery and understanding while promoting teaching, training and learning by engaging undergraduate and high school students in research projects through their relationships with international universities, the Albuquerque Academy, and New Mexico Tech. Professor Kirk gives public lectures at New Mexico museums,, co-organizes a Telluride Science Research Center meeting (Molecules and Mechanisms for Quantum Information Processing), and give lectures to the general public (Energy Prospects for New Mexico) and to undergraduates (The Molecular Highway: How Molecules Direct Electron Traffic). Potential benefits to society result include advances in quantum device technologies.Donor-Acceptor systems provide a convenient platform to address technologically-relevant questions in molecular electronics and excited state processes. The donor-acceptor molecules that are studied possess novel electronic structures that define their ground state properties and excited state photophysics. In this project, chemical synthesis and spectroscopic approaches are augmented by theory and computations to understand the interrelationships between molecular and more complex, extended systems. The project goals focus on using well designed donor-acceptor molecules, including magnetic exchange coupled Donor-Bridge-Acceptor biradical systems, to bridge critical knowledge gaps and explore the relationship between computed molecular conductance values and experimental spectroscopic and magnetic data. Such experiments may provide new insight into single-molecule conductance and molecular rectification. The project also tackles vibronic spin-orbit coupling and anisotropic covalency contributions to excited state lifetimes; and the complexity of multiple pairwise spin exchange interactions in electronic excited states.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.