Computational Studies of Inorganic and Organometallic Complexes and Catalysts

孟菲斯大学的托马斯昆达里博士得到了无机、生物无机和有机化学项目的支持，研究过渡金属化合物和反应的计算化学。第13族元素（主要是硼和镓）的过渡金属络合物中π键的性质和程度将通过计算方法进行研究。四氧化锇的二聚体的非线性光学性质将计算该物种的氧原子的一些配置，这些研究将扩展到几种类型的凝聚相。通过计算研究杂取代烷烃中C-H键的活化，通过与β-X络合物的相互作用，以及β-X消除。该研究计划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。金属硼化合物中的键合细节在催化过程中是重要的，凝聚相的非线性光学性质对于电子应用具有重要的现在和未来意义，C-H键的活化是合成和机械化学中的主要问题领域之一，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.