Theoretical study of Ni+ assisted C-C and C-H bond activations of propionaldehyde in the gas phase

Pei-Pei Zhao; Yong-Cheng Wang; Yang Sheng; Yi-Ming Jia

doi:10.1016/j.comptc.2017.05.030

Theoretical study of Ni⁺ assisted C-C and C-H bond activations of propionaldehyde in the gas phase

Comput Theor Chem. 2017 Aug 15:1114:140-145. doi: 10.1016/j.comptc.2017.05.030.

Authors

Pei-Pei Zhao¹, Yong-Cheng Wang¹, Yang Sheng¹, Yi-Ming Jia¹

Affiliation

¹ College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou, Gansu 730070, PR China.

Abstract

The reactions of Ni⁺ with propionaldehyde in the gas phase have been systematically investigated using density functional theory at the B3LYP/def2-TZVP level. The decomposition reaction mechanism has been identified. Our calculations indicated that Ni⁺ can assist decomposition of propionaldehyde to form Ni⁺CO and C₂H₆ through two types of reaction channel: C-C bond activation and C-H bond activation. In addition, charge decomposition analysis (CDA) was carried out to obtain a deeper understanding for orbital interaction of the initial complex. The bonding properties of the species involved were discussed by means of diverse analysis methods including electron localization function (ELF) and atoms in molecules (AIM).

Keywords: Bonding analysis; Charge decomposition analysis (CDA); Decomposition reaction; Density functional theory (DFT).