Theoretical Studies of Structure and Reactions of Transition Metal Atoms, Ions, Complexes and Cluster Complexes

过渡金属原子、离子、配合物、簇配合物的结构与反应的理论研究

• 批准号: 9409020
• 负责人: Keiji Morokuma
• 金额: $ 18万
• 依托单位: Emory University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1994
• 资助国家: 美国
• 起止时间: 1994-08-01 至 1996-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9409020&HistoricalAwards=false
• 关键词: Theoretical; Studies; Structure; Reactions; Transition

In this research project, supported by the NSF Theoretical and Computational Chemistry Program, high level ab initio theory, using good orbital basis sets and correlated wavefunctions, are applied to a broad range of problems in transition metal chemistry spanning the range of simple transition metal complexes with as few as six atoms to studies of full catalytic cycles. A systematic comparison will be carried out of H-H and C-H bond activation by transition metal complexes. Improvements to existing ab initio methodology include the further development of computational techniques using effective core potentials. Modern methods in molecular electronic structure theory are applied to transition metal chemistry. Detailed calculations will be carried out for small molecular systems which exhibit fundamental bonding principles. Much larger scale computations of realistic models will also be carried out. This research is distinguished by the application of highly rigorous theory to such large molecular systems. These computations using supercomputers are expected to yield a reliable and more detailed picture of the molecular events which occur during typical chemical reactions catalyzed by transition metal complexes. Such catalytic processes are widely employed in the chemical industry. The hope and expectation is that this research will eventually benefit these industries.

在这个研究项目中，由NSF理论和 计算化学程序，高级从头算理论，使用良好的 轨道基组和相关波函数，适用于广泛的 过渡金属化学中的一系列问题， 具有少至六个原子的简单过渡金属配合物的研究 完整的催化循环。 将进行系统的比较， 通过过渡金属络合物活化H-H和C-H键。 改进 包括进一步发展 计算技术使用有效的核心潜力。 应用分子电子结构理论的现代方法， 过渡金属化学 将进行详细计算 对于表现出基本成键原理的小分子系统。 还将进行更大规模的真实模型计算 出去 这项研究的特点是高度的应用 如此庞大的分子系统。 这些计算 使用超级计算机，预计将产生一个可靠的，更详细的 在典型的化学反应中发生的分子事件的图片 由过渡金属络合物催化的反应。 这样的催化 在化学工业中广泛采用这些方法。 的希望和 我的期望是，这项研究最终将使这些人受益。 行业