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|Title:||DFT study on the reaction of La (<sup>2</sup>D) with CH<sub>3</sub>CHO|
Density functional calculations
Potential energy surfaces
|Abstract:||The reaction mechanism of the ground state (<sup>2</sup>D) La atom with CH<sub>3</sub>CHO has been studied in detail by density functional theory. All the stationary points has been determined at the UB3LYP/ECP/ 6-311+G** level of theory. Single point UCCSD(T)/ECP/6-311+G** calculations have been used to get accurate values of energies. The titled reaction starts with the formation of a η<sup>2</sup>-CH<sub>3</sub>CHO-metal complex followed by C−C, C−O, aldehyde C−H and methyl C−H activation. These reactions can lead to four products, i. e., LaCO+CH<sub>4</sub>, HLaCH<sub>3</sub>+CO, LaO+C<sub>2</sub>H<sub>4 </sub>and LaCH<sub>2</sub>CO+H<sub>2</sub>. As the energies of the intermediates, transition states and products involved in the reaction lie below those of the reactants, La(<sup>2</sup>D) + CH<sub>3</sub>CHO, (except TS<sub>38</sub>, only 0.18 kcal/mol relative to the reactants), the reaction between La(<sup>2</sup>D) and CH<sub>3</sub>CHO is expected to occur spontaneously over the doublet potential energy surface. The present results may be helpful in understanding the mechanism of the titled reaction and further experimental investigation of the reaction.|
|Appears in Collections:||IJC-A Vol.49A(04) [April 2010]|
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