RUI: NMR Crystallography and Weak Hydrogen Bonds

有了这个新的奖项，化学结构，动力学和机制计划支持教授Manish A。Mehta博士参与了一个项目，该项目涉及使用X射线和中子衍射、量子化学计算和固态NMR光谱对一系列肽进行研究。现代NMR技术的组合将表征一系列四个甘氨酸中心和四个丙氨酸中心三肽中的碳-13和氮-15化学位移张量，这些三肽跨越一系列分子几何形状。 此外，X射线和中子衍射，固态核磁共振和计算化学将被用来研究弱氢键的同源系列的三个肽。 这些对已知结构分子的研究将使固态NMR数据建立在更严格的基础上，并加强NMR和晶体学数据集之间的联系。该项目包括与X射线衍射、中子散射和NMR光谱学专家的合作活动，将为奥伯林学院的本科生提供宝贵的研究经验。这笔赠款将支持正在进行的高中化学教师暑期讲习班，以便将现代光谱学的发展带到美国高中课堂。

With this New Award, the Chemical Structure, Dynamics, and Mechanisms Program supports Professor Manish A. Mehta of Oberlin College in a project involving investigations of a series of peptides using X-ray and neutron diffraction, quantum chemical calculations and solid-state NMR spectroscopy. A combination of modern NMR techniques will characterize the carbon-13 and nitrogen-15 chemical shift tensors in a series of four glycine-central and four alanine-central tripeptides, which span a range of molecular geometries. In addition, X-ray and neutron diffraction, solid-state NMR and computational chemistry will be used to investigate weak hydrogen bonds in a homologous series of three peptides. These investigations of molecules with known structure will place solid-state NMR data on a more rigorous footing and strengthen the links between NMR and crystallographic data sets.This project, which includes collaborative activities with experts in X-ray diffraction, neutron scattering, and NMR spectroscopy, will provide valuable research experiences for Oberlin College undergraduates. The grant will support ongoing summer workshops for high school chemistry teachers in order to bring developments in modern spectroscopy to U.S. high school classrooms.