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

职业：低配位金属异氰化物的底物活化和催化

• 批准号: 0954710
• 负责人: Joshua Figueroa
• 金额: $ 55万
• 依托单位: University of California-San Diego
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-03-01 至 2015-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0954710&HistoricalAwards=false
• 关键词: CAREER; Substrate; Activation; Catalysis; Low

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.

该化学合成 (SYN) 项目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配合物的基础研究。这项工作的具体目标集中在构建低配位数的过渡金属异氰化物配合物。这种配合物早已在理论上和气相中被识别出来，但在凝聚相中却是未知的。然而，这些分子有望引发多种新的反应模式，这些模式不仅具有根本意义，而且在替代能源过程、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配合物的一般策略，并详细介绍了随后的反应性研究。该项目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。具体来说，本科生和高年级高中生通过正式的介绍性研讨会课程向学生介绍现代计算化学方法。量子化学计算由位于加州大学圣地亚哥分校校园内的 NSF 资助的圣地亚哥超级计算机中心的学生远程进行。然后，学生与加州大学圣地亚哥分校和其他南加州机构的教师互动，使用计算技术解决尖端化学研究问题。该计划旨在为整个南加州地区的实践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重要特性，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。