Collaborative Research: Nuclear Spin Optical Rotation of Hyperpolarized Liquids and Solids

在化学系化学测量和成像计划的支持下，德克萨斯州A&M的Christian Hilty教授和新墨西哥州联合会的Igor Savukov博士及其团队正在结合两种重要的化学分析工具--光学和核磁共振光谱--来研究物质中电子的配置。光学光谱学和核磁共振光谱学都经常被用来确定化学中的分子结构，但它们在独立的区域中工作。光谱学探测电子能态，而核磁共振探测原子核。通过将这两种光谱结合起来，该团队可以获得对新技术非常重要的材料和分子的基本信息，比如从光中获取能量的设备，或者用于量子计算的信息存储和读出。从事这一项目的学生(包括本科生)将接受杰出的跨学科培训，为从事STEM(科学、技术、工程和数学)工作做好准备。希尔蒂教授还将核磁共振的元素融入到他的课程中。尽管在理解电子结构方面有重要进展的潜力，但到目前为止，核自旋旋光(NSOR)谱还没有被充分利用。这个项目将使用核自旋探针来表征NSOR效应对分子结构的依赖。该研究小组将首次承担固态NSOR的测量，为这项技术的使用开辟了新的可能性。超极化的使用预计将导致NSOR信号增加几个数量级。其具体目标是：(1)展示一系列含有超极化核自旋探针的化合物中与结构相关的NSOR信号的测量；(2)构建并展示从固体样品中检测NSOR信号的装置，充分利用DNP(动态核极化)提高灵敏度的潜力；以及(3)发展预测液态和固态NSOR的计算方法。这些目标结合在一起，将导致一种能够对液体和固体中分子的电子构型进行基本表征的方法。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

With support from the Chemical Measurement and Imaging Program in the Division of Chemistry, Professor Christian Hilty (Texas A&M) and Dr. Igor Savukov (New Mexico Consortium) and their groups are combining two important chemical analysis tools - optical and nuclear magnetic resonance (NMR) spectroscopy - to study the configuration of electrons in matter. Both optical and NMR spectroscopy are frequently used to determine molecular structures in chemistry, but they operate in independent domains. Optical spectroscopy probes electron energy states, whereas NMR probes atomic nuclei. By combining both spectroscopies, the team can garner fundamental information on materials and molecules important for new technologies such as devices for harvesting energy from light, or information storage and readout for quantum computing. Students (including undergraduates) engaged in this project receive outstanding, interdisciplinary training, preparing them for careers in STEM (science, technology, engineering and mathematics). Professor Hilty also incorporates elements of NMR into his courses. Despite the potential for important advances in understanding electronic structure, nuclear spin optical rotation (NSOR) spectroscopy up to now has not been fully exploited. This project will use nuclear spin probes to characterize the dependence of the NSOR effect on molecular structure. This research team will undertake the measurement of NSOR in the solid state for the first time, opening up new possibilities for the use of this technique. The use of hyperpolarization is expected to lead to an increase in the NSOR signal by several orders of magnitude. The specific aims are: (1) to demonstrate the measurement of structure-dependent NSOR signals in a series of compounds containing hyperpolarized nuclear spin probes; (2) to construct an apparatus and demonstrate the detection of NSOR signals from solid state samples, utilizing the full potential of sensitivity enhancement by DNP (dynamic nuclear polarization); and (3) to develop computational methods for predicting liquid and solid state NSOR. In combination, these aims will lead to a method enabling the fundamental characterization of electron configurations of molecules in liquids and solids.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.