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 年美国复苏和再投资法案（公法 111-5）资助的。”核磁共振 (NMR) 光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的事实。因此，分子水平上化学结构的细微差异反映在这些原子核的光谱特征上，最重要的是每个原子在该特定化合物的 NMR 光谱中吸收能量的位置。该参数称为化学位移，每种化合物都会产生一组独特的化学位移值。理论和计算化学的进步使专家能够计算核磁共振化学位移，然后这些理论光谱特性可以应用于结构问题。这些进展尚未被更广泛的实验学家群体所采用——有机化学家每天制造或分离新的化学物质，有时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：可以开发一种可靠（且用户友好）的小有机化合物结构测定方案，涉及实验 1H NMR 化学位移数据集与候选结构计算数据集的比较。研究既涉及过程，也涉及产品。研究的教育部分是一个不可或缺且同等重要的因素。霍伊小组赞赏本科生研究在激发年轻学生的科学兴趣方面所发挥的作用。该小组将让研究生和本科生参与该项目，后者包括一些将从双城一所社区学院招募的学生。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结果将产生广泛影响的最佳指标。