|
NISCAIR ONLINE PERIODICALS REPOSITORY (NOPR) >
NISCAIR PUBLICATIONS >
Research Journals >
Indian Journal of Chemistry -Section A (IJC-A) >
IJC-A Vol.49A [2010] >
IJC-A Vol.49A(04) [April 2010] >
| Title: | DFT study on the reaction of La (2D) with CH3CHO |
| 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 (2D) La atom with
CH3CHO 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 η2-CH3CHO-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+CH4, HLaCH3+CO,
LaO+C2H4 and LaCH2CO+H2. As the
energies of the intermediates, transition states and products involved in the
reaction lie below those of the reactants, La(2D) + CH3CHO,
(except TS38, only 0.18 kcal/mol relative to the reactants), the
reaction between La(2D) and CH3CHO 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. |
| Page(s): | 431-436 |
| Source: | IJC-A Vol.49A(04) [April 2010]
|
|
