Collaborative Research: Development of New Methodologies in NMR Spectroscopy of Small Organic Molecules in Anisotropic Media

在这个由美国国家科学基金会化学部化学结构、动力学和机理（CSDM）和大分子、超分子和纳米化学（MSN）项目共同资助的合作项目中，卡内基梅隆大学（匹兹堡，宾夕法尼亚州）的Roberto R. Gil和南卫理卫理大学（达拉斯，德克萨斯州）的Nicolay V. Tsarevsky将开发新的核磁共振（NMR）方法。各向异性介质中小分子的构型和构象分析。通过将小分子吸收到拉伸或压缩的特殊设计的聚合物凝胶基质中，在有机溶剂中膨胀，可以揭示和测量提供相关结构信息的核磁共振参数。当传统的溶液核磁共振实验无法提供独特的解决方案时，这些核磁共振参数可以帮助解决具有挑战性的结构问题。这项研究的结果将有利于使用精确结构数据的各种领域，并将在复杂天然产物的分析和生物制药科学中特别有用。计算机模拟将有助于对实验数据的分析。这项工作是跨学科的，将使研究生和本科生学习几个不同的学科，如合成聚合物/材料化学，核磁共振波谱和计算化学。该项目向所有学生开放，但将特别鼓励科学领域代表性不足的群体成员参加。该项目的核磁共振和计算部分适合残疾学生。由于该项目的跨学科性质，包括与西班牙研究人员的国际合作，参与的学生将学会在文化和科学多样化的环境中舒适地工作。该项目的一个重要成果是在分析化学课程中实施残余偶极耦合（rdc）分析。计划在分析本科或研究生实验课程中引入RDC模块。

In this collaborative project co-funded by the Chemical Structure, Dynamics and Mechanisms (CSDM) and by the Macromolecular, Supramolecular and Nanochemistry (MSN) Programs of the NSF Chemistry Division, Roberto R. Gil of Carnegie Mellon University (Pittsburgh, PA) and Nicolay V. Tsarevsky of Southern Methodist University (Dallas, TX) will develop new Nuclear Magnetic Resonance (NMR) methodologies for the constitutional, configurational and conformational analysis of small molecules in anisotropic media. By absorbing small molecules into stretched or compressed specially designed polymer gel matrices swollen in organic solvents, NMR parameters that provide relevant structural information can be revealed and measured. These NMR parameters can help to solve challenging structural problems when traditional solution NMR experiments fail to provide a unique solution. The results of this research will benefit a variety of fields that employ precise structural data, and will be particularly useful in the analysis of complex natural products and in the biopharmaceutical sciences. The analysis of the experimental data will be aided with computer simulations. The work is interdisciplinary and will enable both graduate and undergraduate students to learn several different disciplines, such as synthetic polymer/materials chemistry, NMR spectroscopy and computational chemistry. The program is open to all students but members of underrepresented groups in the sciences will be particularly encouraged to participate. The NMR and the computational part of the project are suitable for students with disabilities. Due to the interdisciplinary character of this project including an international collaboration with a researcher in Spain, the participating students will learn to work comfortably in culturally and scientifically diverse environments. An important outcome of the project is the implementation of the residual dipolar couplings (RDCs) analysis in the analytical chemistry curricula. The introduction of an RDC module in analytical undergraduate or graduate laboratory courses is planned.