Modeling Activation of Small Molecules by Supported Transition Metals

模拟负载型过渡金属对小分子的活化

• 批准号: 0952054
• 负责人: Christopher Cramer
• 金额: $ 41.6万
• 依托单位: University of Minnesota-Twin Cities
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-07-01 至 2014-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0952054&HistoricalAwards=false
• 关键词: Modeling; Activation; Small; Molecules; Supported

In this project supported by the Chemical Structure, Dynamics, and Mechanisms Program of the Division of Chemistry, Professor Christopher Cramer of the University of Minnesota and his research group will employ quantum chemical computational methods to explore a number of important chemical processes, including the activation of C-H bonds and molecular O2 and N2O, and water splitting by various mono-and bimetallic catalyst systems. As part of the investigation into these specific chemical systems, the Cramer team will also compare the results of density functional theory (DFT) calculations with the results of experiment and/or multireference wave function theory calculations. The goal of this comparison is to validate the application of the simpler DFT approach(es) to complex problems involving near degeneracies of frontier orbitals. Finally, Prof. Cramer will continue work on the incorporation of continuum solvation models into DFT and time-dependent DFT (TD-DFT). In addition to advancing our understanding of the specific chemical systems mentioned above, Prof. Cramer's research program will advance the fields of catalysis and computational chemistry, and possibly have implications for energy conversion technology. The research program will also provide a rich environment for the training of undergraduate and graduate students, and outreach activities by Prof. Cramer and his group will introduce the world of computational chemistry to audiences ranging from high school to post-secondary levels. Finally, Prof. Cramer will include results from his research in the next edition of his textbook, "Essentials of Computational Chemistry," and will make any software resulting from this work available to other researchers, thus broadening the impact of the project.

在这个由化学系的化学结构，动力学和机制计划支持的项目中，明尼苏达大学的Christopher Cramer教授及其研究小组将采用量子化学计算方法来探索一些重要的化学过程，包括C-H键和分子O2和N2 O的活化，以及各种单和双催化剂体系的水裂解。作为对这些特定化学系统研究的一部分，Cramer团队还将比较密度泛函理论（DFT）计算结果与实验和/或多参考波函数理论计算结果。这种比较的目的是验证应用程序的DFT方法（ES）的复杂问题，涉及近简并的前沿轨道。最后，Cramer教授将继续致力于将连续溶剂化模型纳入DFT和含时DFT（TD-DFT）。除了推进我们对上述特定化学系统的理解外，Cramer教授的研究计划还将推动催化和计算化学领域的发展，并可能对能源转换技术产生影响。该研究计划还将为本科生和研究生的培训提供丰富的环境，Cramer教授和他的团队将向从高中到中学后水平的观众介绍计算化学的世界。最后，Cramer教授将把他的研究结果纳入他的下一版教科书《计算化学基础》，并将把这项工作产生的任何软件提供给其他研究人员，从而扩大该项目的影响。