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

在这个合作项目共同资助的化学结构，动力学和机制（CSDM）和大分子，超分子和纳米化学（MSN）计划的NSF化学部，罗伯托R。卡内基梅隆大学（宾夕法尼亚州匹兹堡）的Gil和南卫理公会大学（德克萨斯州达拉斯）的Nicolay V. Tsarevsky将开发新的核磁共振（NMR）方法，用于各向异性介质中小分子的组成，构型和构象分析。通过将小分子吸收到在有机溶剂中溶胀的拉伸或压缩的特别设计的聚合物凝胶基质中，可以揭示和测量提供相关结构信息的NMR参数。这些NMR参数可以帮助解决具有挑战性的结构问题时，传统的解决方案NMR实验无法提供一个独特的解决方案。这项研究的结果将有利于采用精确结构数据的各种领域，并将在分析复杂的天然产物和生物制药科学中特别有用。实验数据的分析将借助于计算机模拟。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，NMR光谱和计算化学。该计划是开放给所有学生，但在科学代表性不足的群体的成员将特别鼓励参与。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分析。计划在分析本科或研究生实验室课程中引入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.