Density Functional Theory Study of Competitive Reaction Pathways of Ti+ with Fluorinated Acetone in the Gas Phase

Abstract

We investigate the doublet and quartet potential energy surfaces associated with the gas-phase reaction between Ti+ and CF3COCH3 for two plausible reaction pathways, TiF2 vertical bar and TiO vertical bar formation pathways by using the density functional theory (DFT) method. The molecular structures of intermediates and transition states involved in these reaction pathways are optimized at the DFT level by using the PBE0 functional. All transition states are identified by using the intrinsic reaction coordinate (IRC) method, and the resulting reaction coordinates describe how Ti+ activates CF3COCH3 and produces TiF2+ and TiO+ as products. On the basis of presented results, we propose the most favorable reaction pathway in the reaction between Ti+ and CF3COCH3.