U.S.-Argentina Cooperative Research: Modeling 13C and 15N Chemical Shifts in Crystalline Systems

这个由国际项目部和化学部资助的美国-阿根廷奖为Julio C.犹他州大学的法塞利与阿根廷布宜诺斯艾利斯大学的玛尔塔费拉罗博士合作。 他们将专注于在周期性系统（如晶体）中建模13 C和15 N化学位移，特别强调包括分子间效应。 该项目将加速两个研究小组之间正在进行的合作，开发计算工具，模拟晶体系统中观察到的核磁共振（NMR）化学屏蔽的分子间效应。犹他州小组在测量、分析和计算NMR化学位移张量方面具有专业知识。 阿根廷的小组在计算化学位移方面具有丰富的理论和编程专业知识。 这两个小组之间的联合资源将加快开发必要软件的进程，以充分利用现有的大量固态核磁共振数据。 结果适用于广泛的有机，生物大分子和无机材料，如聚合物和医药化学品。

This US-Argentina award funded by the Division of International Programs and the Division of Chemistry provides support for Dr. Julio C. Facelli of the University of Utah to work with Dr. Marta Ferraro at the Universidad de Buenos Aires in Argentina. They will focus on modeling 13C and 15N chemical shifts in periodic systems, such as crystals, with particular emphasis on including intermolecular effects. This project will accelerate an ongoing collaboration between the two research groups in developing computational tools to model the intermolecular effects observed on nuclear magnetic resonance (NMR) chemical shieldings in crystalline systems.The Utah group has expertise in measuring, analyzing and calculating NMR chemical shifts tensors. The group in Argentina has substantial theoretical and programming expertise in calculating chemical shifts. Combined resources between the two groups will speed up the process of developing the necessary software to take full advantage of the vast solid state NMR data that are available. The results are applicable to a wide range of organic, biological macromolecular and inorganic materials, such as polymers and pharmaceutical chemicals.