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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...
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