Please use this identifier to cite or link to this item: http://nopr.niscair.res.in/handle/123456789/7827
Title: DFT study on the reaction of La (<sup>2</sup>D) with CH<sub>3</sub>CHO
Authors: Dai, Guoliang
Chen, Hao
Yan, Hua
Wang, Chuanfeng
Zhong, Aiguo
Keywords: Theoretical chemistry
Density functional calculations
Potential energy surfaces
Reaction mechanisms
Lanthanum
Acetaldehyde
Issue Date: Apr-2010
Publisher: CSIR
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.
Description: 431-436
URI: http://hdl.handle.net/123456789/7827
Appears in Collections:IJC-A Vol.49A(04) [April 2010]

Files in This Item:
File Description SizeFormat 
IJCA 49A(4) 431-436.pdf498.38 kBAdobe PDFView/Open


Items in NOPR are protected by copyright, with all rights reserved, unless otherwise indicated.