Structure Determination by Computation of 1H NMR Chemical Shifts

通过计算 1H NMR 化学位移确定结构

• 批准号: 0911696
• 负责人: Thomas Hoye
• 金额: $ 41.65万
• 依托单位: University of Minnesota-Twin Cities
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-07-01 至 2013-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0911696&HistoricalAwards=false
• 关键词: Structure; Determination; Computation; 1H; NMR

"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.

“该奖项是根据2009年的《美国回收与再投资法》（公法111-5）资助的。”核磁共振（NMR）光谱是化学家使用的最重要的实验技术，用于推断新的有机化合物的结构。它利用了以下事实：某些类型的原子核（最重要的是氢（1H）和碳（13C））对其局部化学和磁性环境高度敏感。因此，分子水平的化学结构的细微差异反映在这些核的光谱特征中，最重要的是，每个原子在该特定化合物的NMR光谱中都吸收能量。该参数称为化学位移，每种化合物都会产生独特的化学移位值的集合。理论和计算化学的进步使专家达到了计算NMR化学移位的水平，然后可以将这些理论光谱特性应用于结构问题。更广泛的实验者社区尚未采用这些发展 - 有机化学家每天都会制造或隔离新的化学物质，有时他们有时会面临着具有挑战性的结构分配问题。拟议研究的驾驶假设陈述是：可靠的（和用户友好的）协议，用于与小型有机化学的结构确定，涉及实验1H NM的结构确定，该协议涉及实验1HMR的结构。被开发。研究与过程和产品有关。研究的教育组成部分是一个不可或缺且同样重要的因素。霍伊集团（Hoye Group）赞赏本科研究在激发年轻学生的科学利益方面发挥的作用。该小组将参与该项目的研究生和本科生，后者包括一些将从双城的社区学院招募的一些人。拟议的研究非常适合该计划。总体而言，该小组的传播和参与记录是这些研究的结果将产生广泛影响的最佳指标。