12/05/19 - 9:45 AM to 11:00 AM
Department Seminar: Professor Brooks H. Pate
Beyond NMR Spectroscopy: Solving Challenging Structural Problems in Pharmaceutical Chemistry using Molecular Rotational Spectroscopy
Molecular rotational spectroscopy has a direct connection to the three-dimensional structure of molecules that makes it especially well-suited to the analysis of isomers in chemistry. Current instruments for rotational spectroscopy offer high spectral resolution and high dynamic range that make it possible to perform quantitative chemical analysis in a complex sample matrix. In the past two years, we have collaborated with several pharmaceutical chemistry groups to assess the potential of molecular rotational spectroscopy to address unmet needs in analytical chemistry. Many of these challenges are related to stereoisomer analysis for molecules with multiple chiral centers. Examples of diastereomer and enantiomer analysis in pharmaceutical production, including methods for rapid stereoisomer monitoring for emerging flow chemistry production techniques will be presented. Application of rotational spectroscopy to the analysis of regioisomers direct from reaction flask mixtures will also be described. Finally, the unique capabilities of rotational spectroscopy for isotopologue and isotopomer analysis of deuterated active pharmaceutical ingredients will be presented.
Brooks Pate is the William R. Kenan Jr. Professor of Chemistry in the Department of Chemistry at the University of Virginia. His research group studies the dynamics of molecules with significant amounts of vibrational energy. A major emphasis of his group's work is understanding the spectroscopy of molecules as the IVR process, and possibly reaction, occurs. In particular, we are interested in how coherent excitation of highly excited molecules can be used to influence reaction products. They have developed a new type of molecular spectroscopy called dynamic rotational spectroscopy to study isomerization reactions of isolated molecules. They also investigate the vibrational dynamics of molecules in dilute solution.