Density functional theory study of competitive reaction pathways of Ti + with fluorinated acetone in the gas phase

Kiryong Hong, Tae Kyu Kim

Research output: Contribution to journalArticle

Abstract

We investigate the doublet and quartet potential energy surfaces associated with the gas-phase reaction between Ti+ and CF3COCH 3 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 TiF 2 + and TiO+ as products. On the basis of presented results, we propose the most favorable reaction pathway in the reaction between Ti+ and CF3COCH3.

Original languageEnglish
Pages (from-to)14-19
Number of pages6
JournalJournal of the Korean Chemical Society
Volume56
Issue number1
DOIs
Publication statusPublished - 2012 Feb 20

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Acetone
Density functional theory
Gases
Potential energy surfaces
Molecular structure

All Science Journal Classification (ASJC) codes

  • Chemistry (miscellaneous)
  • Chemical Engineering (miscellaneous)

Cite this

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abstract = "We investigate the doublet and quartet potential energy surfaces associated with the gas-phase reaction between Ti+ and CF3COCH 3 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 TiF 2 + 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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Density functional theory study of competitive reaction pathways of Ti + with fluorinated acetone in the gas phase. / Hong, Kiryong; Kim, Tae Kyu.

In: Journal of the Korean Chemical Society, Vol. 56, No. 1, 20.02.2012, p. 14-19.

Research output: Contribution to journalArticle

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