NMR and Computational Studies of Chemical Transformations at Complex Interfaces
EMSL Project ID
19795
Abstract
Catalysis provides the means of controlling the rates at which chemical bonds are formed or broken and the yields of desired products over undesired ones. New computational and experimental approaches are enabling scientists to obtain detailed insights into the steps involved in chemical bond formation and how one can control the energetics of transforming the chemical bonds from a set of reactants to a desired set of products. The direct coupling of theory and experiment is an extremely strong combination and is needed to advance catalytic science and our understanding of how to tailor chemical transformations for maximum activity and selectivity. A detailed understanding of the mechanisms involved in a catalytic reaction requires that we identify the nature of the active sites and of reaction intermediates, and that we probe dynamic processes starting when reactants enter the reaction zone until final products elute from the system. We have been and are developing novel NMR methods complementary to other in-situ spectroscopic techniques in order to improve our understanding of catalytic processes through in-situ investigations of the catalyst, the reaction intermediates, and the required elementary steps. Novel in-situ NMR probes have been developed. In combination with the NMR methods, we have been using high level computational electronic structure approaches to predict NMR chemical shifts to help interpret the experimental data. We are requesting joint access to both the high field nmr capabilities and the high performance massively parallel computing facility in the EMSL to do this work. This work is focused on the EMSL science theme: Interfacial Phenomena. The proposal is for 3 years and we provide requests for facilities access per year.
Project Details
Project type
Large-Scale EMSL Research
Start Date
2006-08-08
End Date
2009-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members