Computational Studies of Transition Metal Bonding and Reactivity

该奖项在无机，生物无机和有机化学 该计划为托马斯R博士提供支持。Cundari，化学系， 孟菲斯大学，继续发展计算 模拟无机物和有机物的键合和反应性的方法， 有机金属配合物 分子力学策略， 计算密集型，将应用于过渡金属络合物， 特别是开发一个力场， 预测几何形状。 将重点关注三个具体领域： 汞络合物活化、多键过渡金属 复合物，以及生物化学和催化的分子力学 中间体的 汞系统不同于更常见的高或 低价氧化方法和活化的电子细节 这个过程并没有很好地理解。 过渡金属参与 与较重主族元素的多重键合具有潜在的 先进的材料和催化，以及更有效的方法， 将建立这些系统的化学模型。 描述含跃迁分子的电子性质 金属和大量的原子是一个计算的挑战，它 特别难以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性。 昆达里医生会 使用新的和有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.