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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 56, Number 1
JKCSEZ 56(1)
February 20, 2012 

Density Functional Theory Study of Competitive Reaction Pathways of Ti+ with Fluorinated Acetone in the Gas Phase
Kiryong Hong, Tae Kyu Kim
Ti+, Density functional theory, Ion-molecule reaction
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 + and TiO+ 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.
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