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

在化学系化学测量和成像项目的支持下，Christian Hilty教授（德克萨斯A&amp；M）和Igor Savukov博士（新墨西哥联盟）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（NMR）光谱-来研究物质中的电子结构。光学光谱和核磁共振光谱都经常用于确定化学中的分子结构，但它们在独立的领域中工作。光谱学探测电子能态，而核磁共振探测原子核。通过结合两种光谱，该团队可以获得对新技术（如从光中收集能量的设备或量子计算的信息存储和读出）至关重要的材料和分子的基本信息。参与该项目的学生（包括本科生）接受优秀的跨学科培训，为他们在STEM（科学、技术、工程和数学）领域的职业生涯做好准备。Hilty教授还将核磁共振元素融入到他的课程中。尽管在理解电子结构方面有重大进展的潜力，但核自旋光学旋转（NSOR）光谱迄今尚未得到充分利用。本项目将使用核自旋探针来表征NSOR效应对分子结构的依赖性。该研究小组将首次在固态下进行NSOR的测量，为该技术的应用开辟了新的可能性。超极化的使用预计会导致NSOR信号增加几个数量级。具体目的是：(1)证明在一系列含有超极化核自旋探针的化合物中测量结构依赖的NSOR信号；(2)利用DNP（动态核极化）增强灵敏度的全部潜力，构建并演示从固态样品中检测NSOR信号的装置；(3)开发预测液态和固态传感器的计算方法。综合起来，这些目标将导致一种能够基本表征液体和固体分子电子构型的方法。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值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.