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Research Abstracts Online
January - December 2011

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University of Minnesota Twin Cities
College of Science and Engineering
Department of Chemistry

PI: Steven R. Kass, Fellow

Hydrogen Bond Catalysis and Reactive Intermediates

The Kass group is investigating hydrogen bond arrays in an effort to understand enzyme catalysis and develop hydrogen bond catalysts, novel acids and bases, and anion receptors. By mimicking nature, they have found that hydrogen bond networks stabilize charged centers to a greater degree than was previously recognized. To exploit these findings, they are actively modeling a variety of polyols, and computing their thermodynamic properties and binding properties with different substrates.

Current work by this group also includes computations of infrared spectra and electron binding energies of a number of deprotonated polyols (the conjugate bases of Bronsted acids) and polyol-substrate complexes (bound hydrogen bond catalysts). This work complements experimental efforts that entail synthesizing novel “green” acids and hydrogen bond catalysts, probing their reactivities and properties (e.g. pKa’s), and examining their binding via mass spectrometry experiments (e.g. electron affinity measurements and IR spectra determinations of bound catalysts).

Finally, the group is continuing their long-standing study of reactive intermediates, the key species in most chemical transformations. Current work in this area includes calculations of the energetics (e.g. acidities and bond dissociation enthalpies) of a wide range of species, including organometallic species that are of interest in catalysis and intermediates of atmospheric importance.

Group Members

Alireza Fattahi, Research Associate
Aaron League, Graduate Student
Masoud Samet, Graduate Student
Jacob Schmidt, Graduate Student
Alireza Shokri, Graduate Student