Density Functional Theory Study of Competitive Reaction Pathways of Ti+ with Fluorinated Acetone in the Gas Phase
1
조회
0
다운로드
0
인용
0
참고문헌
키워드
초록
We investigate the doublet and quartet potential energy surfaces associated with the gas-phase reaction between $Ti^+$ and $CF_3COCH_3$ for two plausible reaction pathways, $TiF_2^+$ 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 $CF_3COCH_3$ 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 $CF_3COCH_3$.
Abstract
We investigate the doublet and quartet potential energy surfaces associated with the gas-phase reaction between $Ti^+$ and $CF_3COCH_3$ for two plausible reaction pathways, $TiF_2^+$ 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 $CF_3COCH_3$ 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 $CF_3COCH_3$.
참고문헌 (17)
- Roithová, J, , Chem. Rev, 110, pp.1170~ (2010)
- Garvey, J. F, , Acc. Chem. Res, 24, pp.48~ (1991)
- Koo, Y.-M, , J. Phys. Chem. A, 248, pp.810~ (2006)
- Dababrata Paul, "Competitive Ion-Molecule Reactions within V+(CH3COOCH3)n Clusters", Bulletin of the Korean Chemical Society, 31(2), pp.271~272 (2010), 대한화학회
- Wang, Y.-C, , Chem. Phys. Lett, 427, pp.271~ (2006)
- Zhao, L, , Chem. Phys. Chem, 7, pp.1345~ (2006)
- Ding, N, , Chem. Phys. Lett, 459, pp.33~ (2008)
- Kim, J, , J. Phys. Chem. A, 113, pp.11382~ (2009)
- Chen, X, , Chem. Phys. Lett, 432, pp.27~ (2006)
- Young-Mi Koo, "Intramolecular Ion-Molecule Reactions within Ti+(CH3COCH3)n Heteroclusters: Oxidation Pathway via C=O Bond Activation", Bulletin of the Korean Chemical Society, 31(4), pp.953~958 (2010), 대한화학회
- Paul, D, , Chem. Phys. Lett
- Adamo, C, , J. Chem. Phys, 110, pp.6158~ (1999)
- Ernzerhof, M, , J. Chem. Phys, 110, pp.5029~ (1999)
- Gonzalez, C, , J. Phys. Chem, 94, pp.5523~ (1990)
- Frisch, M. J, "Gaussian, Revision E.01" (2004), Gaussian, Inc
- Liu, H.-C, , J. Am. Chem. Soc, 124, pp.3794~ (2002)
- Sunderlin, L. S, , J. Phys. Chem, 92, pp.1209~ (1988)