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Density Functional Theory Study of Competitive Reaction Pathways of Ti+ with Fluorinated Acetone in the Gas Phase
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  • Density Functional Theory Study of Competitive Reaction Pathways of Ti+ with Fluorinated Acetone in the Gas Phase
  • Density Functional Theory Study of Competitive Reaction Pathways of Ti+ with Fluorinated Acetone in the Gas Phase
저자명
Hong. Ki-Ryong,Kim. Tae-Kyu
간행물명
대한화학회지
권/호정보
2012년|56권 1호|pp.14-19 (6 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

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 $CF_3COCH_3$.