CAREER: Substrate Activation and Catalysis by Low-Coordinate Metal Isocyanides

化学合成(SYN)项目的这一奖项支持加州大学圣地亚哥分校(UCSD)的Joshua S.Figueroa教授在独特的几何和电子结构环境中开展过渡金属络合物的基础研究。这项工作的具体目标是构建低配位数的过渡金属异氰化物配合物。长期以来，这种络合物在理论上和气相中都得到了鉴定，但在凝聚相中却是未知的。然而，这些分子有望引发一系列新的反应模式，这些模式不仅具有根本意义，而且将在替代能源过程、催化和商品化学品生产中具有重要意义。因此，该项目提出了合成低配位过渡金属异氰化物络合物的一般策略，并详细说明了随后的反应性研究。这个项目的教育部分的主要重点是增加不同文化背景的本科生和高中生对现代化学研究的参与。具体地说，本科生和高中生通过正式的研讨会课程学习现代计算化学方法。位于加州大学圣迭戈分校的NSF资助的圣地亚哥超级计算机中心的学生们远程进行量子化学计算。然后，学生们与加州大学圣迭戈分校和其他南加州大学的教员互动，使用计算技术来解决尖端的化学研究问题。该计划旨在为整个南加州地区的执业研究化学家提供分布式计算资源。该项目揭示了含过渡金属分子的新的和重要的性质，并对一系列问题产生了积极影响，包括替代能源转换、二氧化碳修复和商品化学品生产中的废物减少。

This award in the Chemical Synthesis (SYN) program supports work by Professor Joshua S. Figueroa at the University of California, San Diego (UCSD) to carry out fundamental studies on transition metal complexes in unique geometric and electronic structure environments. The specific goal of this work centers on the construction of transition metal isocyanide complexes with low coordination numbers. Such complexes have long been identified theoretically and in the gas phase, but are unknown in the condensed phase. However, these molecules promise to elicit a multitude of new reactivity patterns that are not only of fundamental interest, but will have significance in alternative energy processes, catalysis and commodity chemical production. Accordingly, the project sets forth general strategies for the synthesis of low-coordinate transition metal isocyanide complexes and details ensuing reactivity studies. The main focus of the education component of this project is to increase participation of a culturally diverse range of undergraduate and high school students in modern chemical research. Specifically, undergraduate and advanced high school students are introduced to modern computational chemistry methods through a formal introductory seminar course. Quantum chemical calculations are performed remotely by the students at the NSF funded San Diego Supercomputer Center located on the UCSD campus. Students then interface with faculty from UCSD and other Southern California institutions to use computational techniques to solve cutting-edge chemical research problems. This program is intended to serve as a distributed computational resource for practicing research chemists throughout the Southern California Region. This project uncovers new and important properties for transition metal containing molecules and positively impacts a broad range of problems including alternative energy conversion, carbon dioxide remediation and waste reduction in commodity chemical production.