New Molecular Systems

新分子系统

• 批准号: 8618756
• 负责人: Stuart Staley
• 金额: $ 54.55万
• 依托单位: Carnegie-Mellon University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1987
• 资助国家: 美国
• 起止时间: 1987-04-15 至 1993-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8618756&HistoricalAwards=false
• 关键词: New; Molecular; Systems

This grant is in the Organic and Macromolecular Chemistry Program. In this study an experimental technique will be employed that will deposit transient molecules at very low temperatures in close proximity to other unstable species so that novel types of reactivity can be discovered and studied. This is an important area of research because it will increase our understanding of how the various electronic properties of highly strained and very reactive organic molecules influence their reactivity and physical characteristics. Professor Staley has judicially chosen his series of model compounds so that they are small enough to be amenable to theoretical study employing high level quantum calculations. Specifically, he will extend his newly developed gas phase vacuum dehydrohalgenation synthetic techniques to the preparation of highly unstable transient molecules at low temperature (-196C) and study their physical properties with a variety of spectroscopic techniques. He will continue his interesting studies of molecules that display Mobius delocalization such as the cycloheptatrienyl anion. His experimental studies will be augmented by advanced level ab initio molecular orbital calculations.

该基金属于有机和大分子化学项目。在这项研究中，将采用一种实验技术，在非常低的温度下将瞬态分子沉积在靠近其他不稳定物质的地方，以便发现和研究新型的反应性。这是一个重要的研究领域，因为它将增加我们对高应变和高反应性有机分子的各种电子性质如何影响其反应性和物理特性的理解。斯特利教授公正地选择了他的一系列模型化合物，使它们足够小，能够适用于采用高水平量子计算的理论研究。具体而言，他将把新开发的气相真空脱氢卤化合成技术扩展到低温（-196℃）下制备高度不稳定的瞬态分子，并利用多种光谱技术研究其物理性质。他将继续他的有趣的研究显示莫比乌斯离域的分子，如环庚三烯阴离子。他的实验研究将通过先进的从头算分子轨道计算得到加强。