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

NSF化学部的化学结构、动力学和机理计划支持普渡大学化学系保罗·温托尔德教授的研究。温托尔德教授和他的学生使用质谱学对活性分子中的化学反应和结构进行基础研究。这些知识被用于开发新的试剂，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和研究重要有机分子的分解，包括与生物燃料和含能材料有关的分子。温特霍尔德教授的研究还通过对教育的贡献，在研究领域的意义上为更广泛的社会组成部分做出了贡献。裂解研究通过测定模型体系中的反应产物，有助于通过生物质的快速热解来开发生物燃料。这项工作通过收集可供本科生学习有机化学的在线资源来促进教育，有效地充当有机化学主题的互联网索引。该项目开展的工作涉及使用质谱学进行化学反应和结构的基础研究。研究硝烯的电子结构是为了确定分子中未配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。这些知识被用来开发可有效用于化学合成的硝化试剂。该项目的第二个重点是开发利用“电荷远程碎裂”替代热解来研究有机分子的分解过程。通过使用带有电喷雾电离的质谱仪，可以检查大的、不挥发的分子的分解，这些分子通常不适合气相热解，包括与生物燃料和含能材料有关的分子。该项目通过对教育的贡献，在研究领域(生物燃料)的重要性和对教育的贡献两方面促进了更广泛的社会组成部分。具体地说，它涉及继续开发一系列可供本科生用于有机化学研究的在线资源链接，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.