Molecular Orbital Calculations for Transition Metal Complexes

在化学部理论和计算物理化学计划的这个项目中，Fenske教授将研究影响有机金属配合物核磁共振化学位移的因素。这些结果将有助于对光谱进行结构归属和反应路径的鉴定。将建立一个与顺磁贡献相关的化学位移表达式。对硼的研究涉及一系列化合物，从简单的硼氢化物到大的金属硼烷。磷的研究将包括3d轨道，并考虑含磷配体的强大的sigma施主能力。轨道对顺磁项的贡献将与位于磁中心的低位虚拟轨道相关联。

In this project in the Theoretical and Computational Physical Chemistry Program of the Chemistry Division, Professor Fenske will study the factors affecting nuclear magnetic resonance chemical shifts in organometallic complexes. The results will assist in the interpretation of the spectra with regard to assignment of structure and identification of reaction pathways. A chemical shift expression will be developed which shows correlation with paramagnetic contributions. Boron studies range over a series of compounds from simple borohydrides to large metallaboranes. The phosphorus studies will include the 3d orbitals and consider the strong sigma donor ability of phosphorus containing ligands. Orbital contributions to the paramagnetic term are to be correlated with low lying virtual orbitals localized on the magnetic center.