Charge-Remote Mass Spectrometry: A Tool for the Physical Organic Studies of Reactive Intermediates and Gas-Phase Biological Molecules

美国国家科学基金会化学部化学结构、动力学和机理项目支持普渡大学化学系Paul Wenthold教授的研究。温索尔德教授和他的学生使用质谱法进行化学反应性和活性分子结构的基础研究。这些知识用于开发新的试剂，这些试剂可以有效地用于有机、无机和有机金属化学领域的化学合成。第二个重点涉及研究有机分子分解过程的新技术的发展。有机分子裂解用于合成活性分子，并用于研究重要有机分子的分解，包括与生物燃料和高能材料有关的有机分子。温索尔德教授的研究在研究领域的重要性和对教育的贡献方面也为社会更广泛的组成部分做出了贡献。碎片化研究通过确定模型系统中反应的产物，有助于通过生物质的快速热解开发生物燃料。这项工作通过收集在线资源来促进教育，这些资源可以被本科生用于有机化学的研究，有效地作为有机化学主题的“互联网索引”。在这个项目中进行的工作包括使用质谱法进行化学反应性和结构的基础研究。对亚硝基烯的电子结构进行了研究，以确定分子中不成对电子相互作用的机制，以及这些相互作用如何受到分子结构的影响。这些知识用于开发可有效用于化学合成的亚硝基试剂。该项目的第二个重点是发展“电荷远程破碎”的使用，作为热解的替代方法，用于研究有机分子的分解过程。通过使用电喷雾电离的质谱法，可以检查通常不适合气相热解的大型非挥发性分子的分解，包括与生物燃料和高能材料相关的分子。该项目通过研究领域（生物燃料）的重要性和对教育的贡献，为社会更广泛的组成部分做出贡献。具体地说，包括继续开发一个在线资源的链接集合，这些资源可以被本科生用于有机化学的研究，有效地作为有机化学主题的“互联网索引”。

The Chemical Structure, Dynamics and Mechanism Program of the NSF Chemistry Division supports the research of Professor Paul Wenthold in the Department of Chemistry at Purdue University. Professor Wenthold and his students use mass spectrometry for fundamental studies of chemical reactivity and structure in reactive molecules. This knowledge is used to develop new reagents that can be used effectively in chemical synthesis in the areas of organic, inorganic and organometallic chemistry. A second focus involves the development of new techniques for the investigation of decomposition processes of organic molecules. Organic molecule fragmentation is used for the synthesis of reactive molecules, and for the investigation of the decomposition of important organic molecules, including those related to biofuels and energetic materials. Professor Wenthold's research also contributes to a broader component of society in both the significance of the research area and through contributions to education. The fragmentation studies contribute to the development of bio-fuels through fast-pyrolysis of biomass by determining the products of the reactions in model systems. The work contributes to education through the collection of on-line resources that can be used by undergraduates for the study of organic chemistry, serving, effectively, as an "index to the internet" on organic chemistry topics.The work carried out in this project involves the use of mass spectrometry for fundamental studies of chemical reactivity and structure. Investigations of the electronic structures of nitrenes are carried out to determine the mechanisms by which unpaired electrons in molecules can interact, and how those interactions are affected by molecular structure. This knowledge is used to develop nitrene reagents that can be used effectively in chemical synthesis. A second focus of the project is in developing the use of "charge remote fragmentation" as an alternative to pyrolysis for the investigation of decomposition processes of organic molecules. By using mass spectrometry with electrospray ionization, it is possible to examine the decomposition of large, non-volatile molecules, not typically amenable to gas-phase pyrolysis, including those related to biofuels and energetic materials. The project contributes to the broader component of society in both the significance of the research area (biofuels) and through contributions to education. Specifically, involves the continued development of a collection of links to on-line resources that can be used by undergraduates for the study of organic chemistry, serving, effectively, as an "index to the internet" on organic chemistry topics.