International Collaboration in Chemistry: CH--O H-bonds as Structural Elements for Synthesis and Catalysis

在这项由化学系化学结构、动力学和机理计划支持的国际化学合作(ICC)项目中，犹他州立大学的Steve Scheiner教授和他的研究小组将进行量子力学计算，以探索C-H-O氢键对低分子非天然折叠体二级结构的影响。合作伙伴牛津大学的马丁·史密斯教授的研究小组将合成Scheiner小组从理论上研究的相同的Folamer物种，并使用核磁共振光谱(NMR)表征它们的结构和构象。英国的资助机构，工程和物理科学研究理事会(EPSRC)，将支持史密斯教授的工作。Scheiner和Smith基团的协作相互作用将使合成和计算的迭代循环成为可能，其目标是指导构象有序的非共价相互作用的去卷积。最初的努力将集中在含有α-氟和芳基三氟甲基官能团的氨基酸上。计算部分将利用自然键轨道(NBO)和分子中原子(AIM)处理。该项目有可能在有机化学和理论化学的许多不同领域产生重大影响。这一合作将代表这两个领域的结合，相信对氢键的基本了解以及将这一现象作为工具操纵的能力对于设计具有类似酶的反应活性和选择性的催化剂是必不可少的。国际合作将为合成和理论小组之间的知识交流和转移提供一个极好的机会，为参与该项目的博士后研究人员提供宝贵的教育和培训机会。将为犹他州立大学购买的计算机设备将提供给参加Scheiner教授开发的计算化学入门课程的研究生和本科生。此外，当地高中的教师和韦伯州立大学(主要是本科院校)的教职员工将在夏季参加这个项目，为两个小组提供一些博士水平的研究经验。

In this International Collaboration in Chemistry (ICC) project supported by the Chemical Structure, Dynamics and Mechanisms Program of the Division of Chemistry, Professor Steve Scheiner and his research group at Utah State University will conduct quantum mechanical calculations to explore the influence of C-H--O hydrogen bonding on the secondary structure of low molecular weight unnatural foldamers. The research group of the collaborating partner, Professor Martin Smith of Oxford University will synthesize the same foldamer species studied theoretically by the Scheiner group, and characterize their structure and conformations using nuclear magnetic resonance spectroscopy (NMR). The United Kingdom funding agency, the Engineering and Physical Sciences Research Council (EPSRC), will support the work of the Professor Smith. The collaborative interactions of the Scheiner and Smith groups will enable an iterative cycle of synthesis and computation, whose goal is the deconvolution of the non-covalent interactions that direct conformational ordering. Initial efforts will focus on amino acids containing alpha-fluoro and aryl triflouromethyl functional groups. The computational component will utilize natural bond orbital (NBO) and atoms in molecules (AIM) treatments. This project has the potential to make a significant impact across a number of disparate fields in both organic and theoretical chemistry. This collaboration will represent the union of these two fields in the belief that a fundamental understanding of hydrogen-bonding, and the ability to manipulate this phenomenon as a tool is essential in the design of catalysts with enzyme-like reactivity and selectivity. The international collaboration will provide an excellent opportunity for the exchange and transfer of knowledge between synthetic and theoretical groups, providing valuable education and training opportunities for the postdoctoral researchers involved in the project. The computer equipment to be acquired for Utah State will be made available to graduate and undergraduate students enrolled in an introductory computational chemistry course developed by Prof. Scheiner. In addition, teachers from local high schools and faculty and students from Weber State University (a primarily undergraduate institution), will be enlisted to participate in this project during summers, providing both groups some experience with PhD level research.