Computational Studies of Transition Metal Bonding and Reactivity

该奖项在无机、生物无机和有机金属化学项目中为孟菲斯大学化学系Thomas R. Cundari博士提供了支持，以继续开发计算方法来模拟无机和有机金属配合物的键合和反应性。计算强度较小的分子力学策略将应用于过渡金属配合物，特别是用于开发有效准确预测几何形状的力场。三个特定的领域将强调：汞配合物的甲烷活化，多键过渡金属配合物，以及生物化学和催化中间体的分子力学。汞系统不同于更常见的高价或低价氧化方法，活化过程的电子细节尚不清楚。参与重主族元素多重键合的过渡金属在先进材料和催化方面具有潜力，并且将开发更有效的方法来模拟这些系统的化学反应。描述含有过渡金属和大量原子的分子的电子性质是一个计算上的挑战，特别是很难开发出有效的方法来模拟它们的动力学行为或与其他分子的反应性。昆达里博士将使用新的高效的计算方法来描述这些分子及其在重要催化反应中的变化。

This award in the Inorganic, Bioinorganic, and Organometallic Chemistry Program provides support to Dr. Thomas R. Cundari, Chemistry Department, University of Memphis, for continued development of computational approaches to modeling the bonding and reactivity of inorganic and organometallic complexes. Molecular mechanics strategies, which are less computationally intensive, will be applied to transition metal complexes, particularly to develop a force field to efficiently and accurately predict geometries. Three specific areas will be emphasized: methane activation by mercury complexes, multiply bonded transition metal complexes, and molecular mechanics of biochemical and catalytic intermediates. The mercury system differs from more usual high- or low-valent oxidation methods and the electronic details of the activation process are not well understood. Transition metals that participate in multiple bonding to heavier main group elements have potential in advanced materials and in catalysis, and more efficient methods for modeling the chemistry of these systems will be developed. Describing the electronic properties of molecules containing transition metals and a large number of atoms is a computational challenge, and it is particularly difficult to develop effective methods for modeling their dynamical behavior or reactivity with other molecules. Dr. Cundari will use new and efficient computational approaches for describing these molecules and their changes during important catalytic reactions.