Computational Studies of Inorganic and Organometallic Complexes and Catalysts

孟菲斯大学的Thomas Cundari博士得到了无机、生物无机和有机金属化学项目的支持，从事过渡金属化合物和反应的计算化学研究。13族元素（主要是硼和镓）过渡金属配合物中π键的性质和程度将通过计算方法进行研究。四氧化锇二聚体的非线性光学性质将计算该物种的氧原子的若干构型，这些研究将扩展到几种类型的凝聚相。通过与双金属配合物的相互作用和β - x消除，杂取代烷烃中C-H键的活化将进行计算研究。该研究项目包括开发新的计算方法来预测无机材料的性质，以及将先前开发的方法应用于当前实验和技术重要性的系统。金属-硼化合物的成键细节在催化过程中是重要的，凝聚相的非线性光学性质对电子应用具有重要的当前和未来意义，而C-H键的激活是合成化学和机械化学的主要问题之一，与重要的工业和生态过程有许多联系。

Dr. Thomas Cundari of the University of Memphis is supported by the Inorganic, Bioinorganic and Organometallic Chemistry Program for research on computational chemistry of transition metal compounds and reactions. The nature and extent of pi-bonding in transition metal complexes of group 13 elements (principally boron and gallium) will be investigated by computational methods. Nonlinear optical properties of the dimer of osmium tetroxide will be computed for a number of configurations of the oxygen atoms of that species, and those studies will be extended to several types of condensed phases. Activation of C-H bonds in heterosubstituted alkanes, through interactions with bimetallic complexes, and in beta-X elimination will be studied computationally.This research program involves development of new computional methods to predict properties of inorganic materials, and also application of previously developed methods to systems of current experimental and technological importance. Details of bonding in metal-boron compounds are important in catalytic processes, nonlinear optical properties of condensed phases are of great present and future significance for electronic applications, and activation of C-H bonds is one of the main problem areas in synthetic and mechanistic chemistry, with many connections to important industrial and ecological processes.