Examining unconventional intramolecular interactions

这个项目的目的是检查分子内发生的被低估的分子相互作用的物理基础，特别是那些可能涉及轨道混合的分子。目的：-检查杂环是否可以接受来自邻近电子给体位置的电子密度以形成具有部分共价性的键(轨道混合)。-检查分子内氢键的物理化学性质。-检查在上述研究中发现的不寻常的相互作用是否可以被用来调节化学反应活性，或在催化剂内。上述目的正在使用合成化学和计算化学相结合的方法来研究。使用核磁共振波谱进行定量测量，并通过结构活性关系与理论计算进行比较。

The objective of this project is to examine the physical basis of under-appreciated molecular interactions that occur within molecules, particularly those that may involve orbital mixing.Aims:-To examine whether heterocycles can accept electron density to form bonds with partial covalency (orbital mixing) from neighbouring electron-donor sites.-To examine the physicochemical nature of intramolecular hydrogen bonds.-To examine whether the unusual interactions identified in the above investigations can be exploited to tune chemical reactivity, or within catalysis.The above aims are being examined using a combination of synthetic and computational chemistry. Quantitative measurements will be made using NMR spectroscopy and compared with theoretical calculations via structure activity relationships.