Computational Studies of Transition Metal Bonding and Reactivity

无机化学、生物无机化学和金属有机化学项目的这一奖项为孟菲斯大学化学系的Thomas R.Cundari博士提供了支持，因为他继续开发计算方法来模拟无机和有机金属化合物的成键和反应活性。计算不那么密集的分子力学策略将被应用于过渡金属络合物，特别是开发一种力场来有效和准确地预测几何结构。重点介绍三个具体领域：汞络合物活化甲烷，多键过渡金属络合物，以及生化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，激活过程的电子细节尚不清楚。参与与较重主族元素多重成键的过渡金属在先进材料和催化方面具有潜力，将开发更有效的方法来模拟这些系统的化学。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挑战，特别是很难开发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。昆达里博士将使用新的高效计算方法来描述这些分子及其在重要催化反应期间的变化。

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.