
TY  - JOUR
A1  - Chan, Bun 
A1  - Radom, Leo 
T1  - Understanding Metal-Free Catalytic Hydrogenation: A Systematic Theoretical Study of the Hydrogenation of Ethene
JF  - Australian Journal of Chemistry
JO  - Aust. J. Chem.
Y1  - 2004
VL  - 57
IS  - 7
SP  - 659
EP  - 663
KW  - 
UR  - https://doi.org/10.1071/CH04031 
N2  - 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). 
ER  -

