U.S.-United Kingdom Cooperative Research: Theory-Experiment Study of Transition Metal/C-H Bond Interactions

[802675]这个为期一年的奖项支持美英合作研究C-H键与过渡金属（TM）的相互作用。这种相互作用是理解TM催化作用下烃基石油原料选择性活化的基础。这项合作包括孟菲斯大学的Thomas Cundari和布里斯托尔大学的A. Guy Orpen。本研究将探讨几个问题。首先，分子间C-H/TM相互作用在结构和能量上与分子内的相互作用有何不同？其次，碳-氢键与TMs的相互作用如何随着电子和空间分布的改变而改变？第三，C-H/TM相互作用的研究是否有助于开发对催化感兴趣的大型有机金属配合物的准确和有效的建模技术？这位美国研究者为这次合作带来了TM化学计算建模的经验。英国研究人员在x射线晶体学及其在结构化学中的应用方面的专业知识补充了这一点。该项目将促进对TM分子行为的理解，以及对其动力学行为或与其他分子的反应性建模的方法。

9802675CundariThis one-year award supports US-UK cooperative research on the interaction of C-H bonds with transition metals (TM). Such interactions are fundamental to understanding selective activation of hydrocarbon-based, petrofeedstocks by TM catalysis. The collaboration involves Thomas Cundari of the University of Memphis and A. Guy Orpen of the University of Bristol. Several questions will be addressed in this current study. First, how do intermolecular C-H/TM interactions differ, structurally and energetically, from their intramolecular counterparts? Second, how do the interactions of C-H bonds with TMs change as the electronic and steric profile of each is altered? Third, can the study of C-H/TM interactions help develop accurate and efficient modeling techniques for large organometallic complexes that are of interest in catalysis?The US investigator brings to this collaboration experience in computational modeling of TM chemistry. This is complemented by the UK researchers' expertise in X-ray crystallography and its applications to structural chemistry. The project will advance understanding of the behavior of TM molecules and methods for modeling their dynamical behavior or reactivity with other molecules.