Citation: Jia Yiming, Wang Yongcheng, Zhao Peipei, Sheng Yang. Theoretical Study on Lanthanum-Catalyzed Dehydrogenation and C-C Bond Coupling of Ethylene in the Gas Phase[J]. Chemistry, ;2017, 80(12): 1128-1132. shu

Theoretical Study on Lanthanum-Catalyzed Dehydrogenation and C-C Bond Coupling of Ethylene in the Gas Phase

College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070

Corresponding author: Wang Yongcheng, wangyc@nwnu.edu.cn
Received Date: 8 June 2017
Accepted Date: 17 August 2017

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The reaction mechanism of La-catalyzed C₂H₄ dehydrogenation was studied on doublet and quartet potential energy surface in the gas phase by density functional theory B3LYP method. The geometries of all species were fully optimized. The transition states of the reaction were confirmed by the vibration frequency calculation and the intrinsic reaction coordinate (IRC) analysis. The bonding properties of the species involved in the reaction were discussed by AIM (atoms in molecules) theory and NBO (natural bond oribtal) analysis methods. ²IM1 and ²IM3 were analyzed by density of states (DOS). The results showed that there are two possible paths for the reaction of La and C₂H₄. The reactions are carried out on the double potential surface and both are exothermic. The bonding analysis indicated that the interaction is a covalent character between the La and C₂H₄.
- Density functional theory,
- Reaction mechanism,
- Bonding analysis,
- Density of states
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