Spectroscopic studies of ambiphilic molecular complexes. Activation of small molecules with non-transition metal catalysis
EMSL Project ID
39979
Abstract
This project will provide fundamental insight into the catalytic activation and transformation of small molecules, e.g., H2, CO2, N2, CH4, by non-metal Lewis pairs in condensed phase environments. The approach will use a combination of experimental approaches (NMR, calorimetry, x-ray and neutron scattering analyses) coupled with computational (Density Functional Theory and Molecular Orbital) electronic structure methods to characterize the properties of bifunctional/ambiphilic catalytic molecular complexes. The fundamental insight gained from these studies will be used to develop predictive molecular-level structure-function relationships models that will enable the optimized molecular design to enhance catalytic control and selectivity in small molecule molecular transformations.
Project Details
Project type
Large-Scale EMSL Research
Start Date
2010-10-01
End Date
2013-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Methods to stabilize and destabilize ammonium borohydride
Nielsen TK, AJ Karkamkar, ME Bowden, F Besenbacher, TR Jensen, and T Autrey. 2013. "Methods to Stabilize and Destabilize Ammonium Borohydride." Dalton Transactions 42(3):680-687. doi:10.1039/C2DT31591B
A thermodynamic and kinetic study of the heterolytic activation of hydrogen by frustrated borane–amine Lewis pairs
Karkamkar AJ, K Parab, D Neiner, TK Nielsen, HM Cho, DM Camaioni, and T Autrey. 2012. "Thermodynamic Study of Heterolytic Hydrogen Activation by Frustrated Borane-Amine Lewis Pairs." Dalton Transactions. doi:10.1039/c2dt31628e [In Press]
Analysis of the Activation and Heterolytic Dissociation of H2 by Frustrated Lewis Pairs: NH3/BX3 (X = H, F, and Cl)
Camaioni DM, B Ginovska-Pangovska, GK Schenter, SM Kathmann, and T Autrey. 2012. "Analysis of the Activation and Heterolytic Dissociation of H2 by Frustrated Lewis Pairs: NH3/BX3 (X = H, F, and Cl) ." Journal of Physical Chemistry A 116(26):7228-7237. doi:10.1021/jp3039829.
Control of hydrogen release and uptake in amine borane molecular complexes: thermodynamics of ammonia borane, ammonium borohydride, and the diammoniate of diborane
Autrey T, ME Bowden, and AJ Karkamkar. 2011. "Control of hydrogen release and uptake in amine borane molecular complexes: Thermodynamics of ammonia borane, ammonium borohydride, and the diammoniate of diborane." Faraday Discussions 151(0):157-169. doi:10.1039/C0FD00015A
Thermochemistry of Lewis Adducts of BH3 and Nucleophilic Substitution of Triethylamine on NH3BH3 in Tetrahydrofuran
Potter RG, DM Camaioni, M Vasiliu, and DA Dixon. 2010. "Thermochemistry of Lewis Adducts of BH3 and Nucleophilic Substitution of Triethylamine on NH3BH3 in Tetrahydrofuran." Inorganic Chemistry 49(22):10512-10521. doi:10.1021/ic101481c