Structure Determination by Computation of 1H NMR Chemical Shifts

该奖项是根据2009年《美国复苏和再投资法案》(公法111-5)资助的。核磁共振波谱是化学家用来推断新有机化合物结构的最重要的实验技术。它利用了这样一个事实，即某些类型的原子核，最重要的是氢(1H)和碳(13C)，对其局部化学和磁环境高度敏感。因此，分子水平上化学结构的细微差异反映在这些核的光谱特征上，最重要的是每个原子在该特定化合物的核磁共振光谱中吸收能量的位置。这个参数被称为化学位移，每个化合物都会产生一组唯一的化学位移值。理论和计算化学的进步使专家们能够计算核磁共振化学位移，这些理论光谱性质然后可以应用于结构问题。这些发展还没有被更广泛的实验社区所采用--每天制造或分离新化学物质的有机化学家，他们有时会面临具有挑战性的结构分配问题。拟议研究的驱动假设陈述是：可以开发出一种可靠的(和用户友好的)小有机化合物结构确定方法，包括将实验1H核磁共振化学位移数据集与候选结构的计算结果进行比较。研究是关于过程的，也是关于产品的。研究的教育部分是一个不可或缺的、同样重要的因素。霍耶小组赞赏本科生研究在激发年轻学生的科学兴趣方面所起的作用。该小组将让研究生和本科生参与这一项目，后者将包括从双子城的一所社区学院招聘的一些人。拟议的研究很好地支持了这一计划。总体而言，该小组的传播和参与记录是表明这些研究的结果将产生广泛影响的最佳指标。

"This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5)."Nuclear magnetic resonance (NMR) spectroscopy is the single most important experimental technique used by chemists to deduce the structure of new organic compounds. It capitalizes on the fact that certain types of atomic nuclei, most importantly hydrogen (1H) and carbon (13C), are highly sensitive to their local chemical and magnetic environments. Thus, subtle differences in chemical structure at the molecular level are reflected in the spectroscopic characteristics of these nuclei, most importantly in the position that each atom absorbs energy in the NMR spectrum of that particular compound. This parameter is called the chemical shift, and each compound gives rise to a collection of unique chemical shift values. Advances in theoretical and computational chemistry have brought experts to the level of being able to compute NMR chemical shifts, and these theoretical spectral properties can then be applied to questions of structure. These developments have not yet been adopted by the broader community of experimentalists-the organic chemists who make or isolate new chemical substances on a daily basis and who, on occasion, are faced with challenging structure assignment problems.The driving hypothesis statement for the proposed studies is: A reliable (and user-friendly)protocol for structure determination of small organic compounds,involving comparison of experimental 1H NMR chemical shift data sets with those computed for candidate structures, can be developed. Research is about process as well as product. The educational component of research is an integral and equally important element. The Hoye group appreciates the role that undergraduate research plays in sparking the scientific interests of young students. The group will involve both graduate and undergraduate students in this project, the latter to include some who will be recruited from one of the Community Colleges in the Twin Cities. The proposed studies lend themselves well to this plan. Overall, the group's record of dissemination and engagement is the best indicator that outcomesfrom these studies will have broad impact.