Structure and Reactivity of Organic Cations in the Gas Phase and Condensed Media

本项目探讨带电荷的有机分子的三维结构与其化学反应性之间的关系。 该计划的一个关键目标是比较气相中的离子与凝聚相中的离子的行为。离子在气相中的行为与它们在凝聚相中的行为之间的关系仍然不完整，尽管有许多相似之处。 有些离子不能在溶液中形成，只能在气相中探索，但其他离子可以在各种条件下形成。 比较揭示了溶剂和与相反电荷配对的影响。 拟议活动产生的更广泛影响本科教学在传播新成果方面发挥着重要作用。PI已经投入了大量的精力在教学小部分（超出他分配的教学负荷），以交流研究的见解。 通过加州大学滨江的荣誉课程提供，这些部分介绍了学生的假设检验的基础上构象分析和离子化学的小分子。PI开发了一个课程，从2006年秋季到2008年底，大约有120名大学生和大三学生参加了这个课程。（其中25%是代表性不足的少数民族，包括8名奇卡纳人，9名其他拉丁人，11名太平洋岛民，3名非洲裔美国人）已被指导如何在计算机上独立进行分子建模，着眼于将计算的预测与实验数据进行比较。关于研究出版物，用于分析细菌如何氧化烷烃的质谱方法学的发展与有关全球石油开采和运输的环境问题密切相关。关于肽质谱，用于检测和定量氨基酸和肽立体异构体的MS/MS方法的开发将使得有可能更常规地评估通过氨基酸差向异构化的翻译后修饰在生物系统中的广泛程度。在研究实验室，一个主要目标是博士教育。学生将联合收割机有机化学与仪器方法相结合。

This project probes the relationship between the 3-dimensional structure of organic molecules that carry an electric charge and their chemical reactivity. A key objective of this program is to compare the behavior of ions in the gas phase with those in condensed phases. The picture of how ions behave in the gas phase in relation to their behavior in condensed phases remains incomplete, although there are many parallels. Some ions cannot be made in solution and can be explored only in the gas phase, but others can be made under a variety of conditions. Comparison reveals the effects of solvent and of pairing with opposite charges. Broader impacts resulting from the proposed activity Undergraduate instruction plays an important role in disseminating new results. The PI has invested much effort in teaching small sections (beyond his assigned teaching load) to communicate insights from research. Offered through the UC Riverside's Honors' Program, these sections introduce students to hypothesis testing based on conformational analysis and ion chemistry of small molecules. The PI has developed a course in which, from fall 2006 through the end of 2008, approximately 120 sophomores and juniors (of whom 25% are under-represented minorities, including 8 Chicana/o, 9 other Latina/o, 11 Pacific Islander, 3 African American) have been instructed how to perform molecular modeling on a computer independently, with a view towards comparing computed predictions with experimental data. In regard to research publication, development of mass spectrometric methodology for analyzing how bacteria oxidize alkanes is germane to environmental issues regarding worldwide extraction and transportation of petroleum. With respect to peptide mass spectrometry, development of MS/MS methodology for detecting and quantitating amino acid and peptide stereoisomers will make it possible to assess more routinely how widespread post-translational modification via amino acid epimerization may turn out to be in biological systems. In the research laboratories, a major objective is the education of Ph.D. students to combine organic chemistry with instrumental methods.