Modeling of Catalytic Bond Functionalization by Base and Noble Metal Catalysts

贱金属和贵金属催化剂催化键功能化的建模

• 批准号: 1057785
• 负责人: Thomas Cundari
• 金额: $ 33万
• 依托单位: University of North Texas
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-09-15 至 2015-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1057785&HistoricalAwards=false
• 关键词: Modeling; Catalytic; Bond; Functionalization; Base

In this project funded by the Chemical Catalysis Program of the Chemistry Division, Thomas R. Cundari of the University of North Texas will use state-of-the-art computational chemistry modeling to study transition metal catalysis. Promising copper catalysts for hydrocarbon amination will be elucidated. In conjunction with experimental collaborators, modifications to first-generation catalysts will be sought with enhanced activity, selectivity, and substrate scope. Derivatives of these copper complexes that utilize zinc will be studied to potentially extend this family of catalysts, and to delineate important chemistry. Palladium catalysts will be researched to provide a foundation to understand base metal replacements for precious metal catalysts. NSF funding also will support analysis of the critical linkage between homogeneous (molecular) and heterogeneous (solid-state) catalysis. The broader impacts involve training graduate and undergraduate students in an interdisciplinary research environment, providing opportunities for student-teacher and student-student mentorship, and disseminating research results broadly through presentations at conferences and publications in journals.Catalysis via transition metal elements is vital to development of much needed, next-generation technologies, such as the catalytic reduction of the greenhouse gas carbon dioxide to liquid fuels, more efficient solar cells, and more energy efficient molecular electronics. The proposed research will reveal fundamental insights relevant to transition metal catalysts, which can in turn positively impact many applications such as hydrocarbon refining, biomass utilization as chemical feedstocks, and fine chemical production.

在化学系化学催化计划资助的这个项目中，托马斯R.北德克萨斯大学的Cundari将使用最先进的计算化学建模来研究过渡金属催化。介绍了铜系催化剂在烃类胺化反应中的应用前景。与实验合作者一起，将寻求对第一代催化剂进行改进，以提高活性，选择性和底物范围。这些铜配合物的衍生物，利用锌将被研究，以潜在地扩展这个家庭的催化剂，并描绘重要的化学。钯催化剂的研究将提供一个基础，了解贵金属催化剂的贱金属替代品。NSF的资助还将支持分析均相（分子）和非均相（固态）催化之间的关键联系。更广泛的影响包括在跨学科的研究环境中培训研究生和本科生，为学生-教师和学生-学生导师提供机会，并通过在会议上的演讲和期刊上的出版物广泛传播研究成果。通过过渡金属元素进行催化对开发急需的下一代技术至关重要，例如将温室气体二氧化碳催化还原为液体燃料、更高效的太阳能电池和更节能的分子电子学。拟议的研究将揭示与过渡金属催化剂相关的基本见解，这反过来又会对许多应用产生积极影响，例如碳氢化合物精炼，生物质用作化学原料和精细化学品生产。