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

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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.