Exploring novel M...C-C agostic interactions

分子间和分子内的相互作用可以对特定化合物的性质产生重大影响，例如，与其稳定性或反应性有关。了解相互作用是如何发生的，它的相对强度以及它是如何被改变的，在基本结构和键合方面是极其重要的。虽然对于一些更常见的相互作用（如氢键）有丰富的信息，但并不是所有类型的相互作用都是如此。碳-碳相互作用涉及碳-碳键向金属中心的电子密度的捐赠，这种类型的相互作用与碳-碳活化直接相关，然而，它们非常罕见，并且没有很好地表征任何技术。我们建议采用综合方法，结合合成，核磁共振成像和理论技术与实验电荷密度实验，以表征和调整晚期过渡金属…重要的是，该研究结合了电荷密度研究，这将首次允许探测相互作用的电子结构。研究结果将提供合成路线、动力学和热力学数据以及这种声学相互作用的实验可视化。这一信息将对国际化工界具有根本意义，并无疑将用于涉及C-C活化的领域，如新型有机合成和工业应用，如利用多相催化裂解石油。

Intermolecular and intramolecular interactions can have a significant effect on the properties of a particular compound, for example, in relation to its stability or reactivity. Understanding how an interaction occurs, its relative strength and how it can be altered is extremely important in fundamental structure and bonding terms. While there is a wealth of information available on some of the more common interactions, such as hydrogen bonding, this is not true for all types of interaction. Agostic transition metal...C-C interactions involve the donation of electron density from the carbon-carbon bond to the metal centre, this type of interaction is directly relevant to C-C activation, however, they are extremely rare and not well characterized for any technique.We propose to employ an integrated approach combining synthesis, NMR mapping and theoretical techniques with experimental charge density experiments in order to characterise and tune late transition metal...C-C agostic interactions. Importantly the study incorporates charge density studies which will, for the first time, allow the electronic structure of the interaction to be probed. The results of the study will provide synthetic routes, kinetic and thermodynamic data and experimental visualisation of such agostic interactions. This information will be of fundamental significance to the international chemical community, and will undoubtably be utilized in areas involving C-C activation, such as, novel organic synthesis and industrial applications, such as, petroleum cracking using heterogeneous catalysis.