Gas Phase Studies of Organic Reaction Mechanisms. An Experiment and Ab Initio Study: The Development of Ionic Platforms for Chemistry

在化学部有机动力学项目的支持下， 在本科院校研究项目中， Scott Gronert教授将对气相二价阴离子进行研究， 使用电喷雾质谱作为诊断仪器，在San 弗朗西斯科州立大学。 气相离子社区已经工作 广泛使用单阴离子反应物， 所遇到的是无法检测中性产物。 这项工作 提供了一种解决方案：使用二价阴离子，从中产生中性产物， 实际上是单阴离子，而不是中性的，因此可以通过质量检测到 光谱法 这样，亲核之间的分支比 例如，替代和消除变得可确定 实验性的 这项工作将得到从头计算的支持， 问题研究 理解取代和消除，熟知的反应 熟悉所有本科生的有机化学，现在是 在一个非常基本的层面上。 这项工作将比较 实验产率和理论计算的产物产率 这些和其他类型的气相反应。 该项目将涉及 4-6学生每年都将接触到之间的相互作用 理论与实验

With support from the Organic Dynamics Program of the Chemistry Division of NSF, within the Research in Undergraduate Institutions Program, Professor Scott Gronert will conduct research on gas phase dianions, using electrospray mass spectrometry as the diagnostic instrument, at San Francisco State University. The gas phase ion community has worked extensively with monoanion reactants, and a problem frequently encountered is inability to detect the neutral products. This work offers a solution: use dianions, from which the neutral products will actually be monoanions, not neutrals, and thus detectable by mass spectrometry. In this way branching ratios between nucleophilic substitution and elimination, for example, become determinable experimentally. The work will be supported by ab initio computational studies. Understanding of substitutions and eliminations, well-known reactions familiar to all students of undergraduate organic chemistry, is now possible at a very fundamental level. This work will compare experimental yields and theoretically calculated product yields for gas-phase reactions of these and other types. The project will involve 4-6 students per year and all will be exposed to the interplay between theory and experiment.