
%0 Journal Article
%A Chan, Bun 
%A Radom, Leo 
%T Understanding Metal-Free Catalytic Hydrogenation: A Systematic Theoretical Study of the Hydrogenation of Ethene
%J Australian Journal of Chemistry
%D 2004/07/07
%V 57
%N 7
%P 659-663
%K 
%R https://doi.org/10.1071/CH04031
%U https://www.publish.csiro.au/paper/CH04031 
%X Metal-free catalytic hydrogenation of ethene has been examined using high-level [G3(MP2)-RAD] ab initio molecular orbital theory. The dependence of the catalytic activity on the nature of the catalyst Z&#8211;X&#8211;H has been explored. We find that the catalytic activity is generally greater as Z&#8211;X&#8211;H becomes more acidic, both for first- and second-row atoms X. Molecules in which X is a second-row atom generally lead to more effective catalysis than the corresponding first-row analogues. The proton affinity at X of Z&#8211;X&#8211;H also contributes significantly to the catalysis in some cases (e.g. amines). 
