Advanced electronic structure theory approaches mostly at the correlated molecular orbital theory level have been used to reliably predict the properties of many compounds containing fluorine. The Dixon-Christe Lewis acidity (fluoride affinity) scale has been significantly updated. Applications of the scale to homogeneous and heterogeneous catalysis will be described as well as to the design of frustrated Lewis acid base catalysts for chemical hydrogen storage and CO<sub>2</sub> activation.  Mechanisms based on new computational results at the G3(MP2) level for the direct fluorination of tetrafluoroethylene (TFE) and hexafluoropropylene (HFP) will also be described. This work is supported by the U.S. DOE Office of Science (Basic Energy Sciences).

Computational studies of fluorine containing molecules: Lewis acidities and radical reaction mechanisms

249th National Meeting (2015)

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