Applications of Solid-State Deuterium NMR Spectroscopy to M-H, M-C-H, and M-H-C Bonds

该奖项来自无机化学、生物无机化学和金属有机化学项目，将支持金属有机化学领域的研究。该项目预计将提供有关将含氢有机金属化合物的原子结合在一起的化学键的基本信息。这类化合物是工业合成有机化合物的重要催化剂。本项目将使用三种固态氢核磁共振技术研究有机金属化合物中的键，包括M-H、M-H-M、M-(二氢)、M-(亚甲基)-M键，以及过渡金属激活的C-H键。分子和电子结构之间的关联和固体核磁共振光谱的变化将通过对模型络合物的分子轨道计算来建立。固体核磁共振技术之一，ADLF谱，将被用来获得表面吸附物种的高分辨率、固态氢核磁共振谱。这项研究的目的是评估固态氢谱技术作为一种基础研究有机金属络合物和表面吸附物种的技术。对溶液和表面化学的预期好处包括确定金属-氢键的结构和活性碳位上的电子电荷。

This award from the Inorganic, Bioinorganic and Organometallic Chemistry Program will support research in the area of organometallic chemistry. The project is expected to provide fundamental information about the chemical bonds which hold together the atoms of hydrogen-containing organometallic compounds. Such compounds are important catalysts for the industrial synthesis of organic compounds. This project will use three solid-state deuterium NMR techniques to study bonding in organometallic compounds involving bonds of the types M-H, M-H-M, M-(dihydrogen), M-(methylene)-M, as well as transition metal activated C-H bonds. Correlations between molecular and electronic structures and variations in the solid-state NMR spectra will be established by molecular orbital calculations on model complexes. One of the solid-state NMR techniques, ADLF spectroscopy, will be used to acquire high-resolution, solid-state deuterium NMR spectra of adsorbed species on surfaces. The goal of the research is to evaluate solid-state deuterium NMR spectroscopy as a technique for fundamental studies of organometallic complexes and surface adsorbed species. The anticipated benefits to solution and surface chemistry include determining the structure of metal-hydrogen bonds and the electronic charge resident on reactive carbon sites.