Examining unconventional intramolecular interactions

检查非常规分子内相互作用

• 批准号: 2258107
• 金额: --
• 依托单位: University of Edinburgh
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2019
• 资助国家: 英国
• 起止时间: 2019 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2258107
• 关键词: Examining; unconventional; intramolecular; interactions

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.

该项目的目的是检查分子内发生的未被充分认识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相互作用。目的：-检查杂环是否可以接受电子密度，从邻近的电子供体位点形成部分共价键（轨道混合）。-检查分子内氢键的物理化学性质。-检查是否存在异常现象。 上述研究中确定的相互作用可用于调节化学反应性或催化作用。正在使用合成化学和计算化学的组合来检验上述目标。将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。