Gas‐phase reaction mechanism of Pd⁺ with CH₃CHO: A density functional theoretical study

Abstract

Details on the reactions of: (1) Pdþ in the gas phase were investigated using density functional theory (B3LYP), in conjunction with the LANL2DZþ6-311þG(d) basis set. Three encounter complexes were located on the potential energy surfaces and the calculations indicated that both the CAC and aldehyde CAH 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 g 1 -aldehyde attached complex.