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Gas‐phase reaction mechanism of Pd + with CH 3 CHO: A density functional theoretical study
Author(s) -
Ding Ning,
Zhang ShiGuo
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22523
Subject(s) - chemistry , acetaldehyde , aldehyde , intramolecular force , density functional theory , reaction mechanism , gas phase , basis set , computational chemistry , stereochemistry , catalysis , organic chemistry , ethanol
Details on the reactions of: (1) Pd + + CH 3 CHO → PdCO + + CH 4 and (2) Pd + + CH 3 CHO → PdH + CH 3 CO + 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 η 1 ‐aldehyde attached complex. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011