Abstract
Details on the reactions of: (1) Pd+ + CH3CHO → PdCO+ + CH4 and (2) Pd+ + CH3CHO → PdH + CH3CO+ in the gas phase were investigated using density functional theory (B3LYP), in conjunction with the LANL2DZ+6-311+G(d) basis set. Three encounter complexes were located on the potential energy surfaces and the calculations indicated that both the CC and aldehyde CH bond activation of acetaldehyde could lead to the dominant demethanation reaction. The charge transfer process for PdH abstraction was caused by an intramolecular PdH rearrangement of the newly found η1-aldehyde attached complex. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
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