Molecular Orbital Calculations for Transition Metal Complexes

在这个项目中，理论和计算物理 化学系的化学课程，Fenske教授 将研究影响核磁共振的因素 有机金属配合物的化学位移。 结果将 有助于解释光谱， 结构归属和反应途径鉴定。 将开发化学位移表达式，其显示： 与顺磁贡献相关。 硼研究 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，并考虑强σ施主能力， 含磷配体。 轨道对大气层的贡献 顺磁项将与低位虚拟 轨道位于磁中心。

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.