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Acta Chimica Sinica ›› 2007, Vol. 65 ›› Issue (1): 77-80. Previous Articles     Next Articles

Reports

激发态Ti＋(3d14s2)与丙炔醇气相反应理论研究

程伟贤1,2, 李涛洪3, 曹槐*,1,2   

  1. (1云南大学现代生物学研究中心 昆明 650091)
    (2云南大学化学系 昆明 650091)
    (3西南林学院化学教研室 昆明 650224)
  • 投稿日期:2006-01-10 修回日期:2006-03-06 发布日期:2007-01-14
  • 通讯作者: 曹槐

Theoretical Study of the Reaction of Excited State Ti＋(3d14s2) with Propargyl Alcohol in Gas Phase

CHENG Wei-Xian1,2; LI Tao-Hong3; CAO Huai*,1,2   

  1. (1 Modern Biological Research Center, Yunnan University, Kunming 650091)
    (2 Chemistry Department, Yunnan University, Kunming 650091)
    (3 Chemistry Faculty, Southwest Forestry College, Kunming 650224)
  • Received:2006-01-10 Revised:2006-03-06 Published:2007-01-14
  • Contact: CAO Huai

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The mechanism of the excited state Ti＋(3d14s2) reacting with propargyl alcohol (PPA) in gas phase has been studied using density functional theory (DFT). The geometries for the reactants, intermediates, products and transition states have been fully optimized at B3LYP/DZVP level. The single point energy of each stationary point was calculated at MP4/[6-311＋G**(C,H,O)＋Lanl2dz (Ti)] level. All the transition states have been verified by the vibrational analysis and the internal reaction coordinate (IRC) calculations. The doublet potential energy surface has been obtained and the mechanism of the reaction has been confirmed. The results showed that the channel leading to the products Ti—H and [C3H3O]＋ was dominant.

Key words: propargyl acohol, Ti＋, excited state reaction, potential energy surface