| 激发态Ti＋(3d14s2)与丙炔醇气相反应理论研究 |
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| 引用本文： | 程伟贤,李涛洪,曹槐. 激发态Ti＋(3d14s2)与丙炔醇气相反应理论研究[J]. 化学学报, 2007, 65(1): 77-80 |
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| 作者姓名： | 程伟贤 李涛洪 曹槐 |
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| 作者单位： | 1. 云南大学现代生物学研究中心,昆明,650091;云南大学化学系,昆明,650091
2. 西南林学院化学教研室,昆明,650224 |
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| 摘 要： | 用量子化学密度泛函(DFT)方法研究了激发态Ti＋(3d14s2)与丙炔醇(PPA)气相反应的机理. 在B3LYP/DZVP水平上, 优化了反应的两个通道的反应物、中间体、过渡态和产物的几何构型, 并在MP4/[6-311＋G**(C,H,O)＋Lanl2dz (Ti)]水平上计算了各驻点的单点能量. 为了确证过渡态的真实性, 在B3LYP/DZVP水平上进行了内禀坐标(IRC)计算和频率分析, 获得了二重态反应势能面, 确定了反应机理. 研究结果表明生成产物为[C3H3O]＋和Ti—H的通道是主要反应途径.
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| 关 键 词： | 丙炔醇 Ti＋ 激发态反应 势能面 |
| 收稿时间： | 2006-01-10 |
| 修稿时间： | 2006-01-102006-09-14 |
Theoretical Study of the Reaction of Excited State Ti+(3d14s2) with Propargyl Alcohol in Gas Phase |
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| CHENG, Wei-Xian,LI, Tao-Hong,CAO,Huai. Theoretical Study of the Reaction of Excited State Ti+(3d14s2) with Propargyl Alcohol in Gas Phase[J]. Acta Chimica Sinica, 2007, 65(1): 77-80 |
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| Authors: | CHENG Wei-Xian LI Tao-Hong CAO Huai |
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| Affiliation: | a. Modern Biological Research Center, Yunnan University, Kunming 650091; b. Chemistry Department, Yunnan University, Kunming 650091;c. Chemistry Faculty, Southwest Forestry College, Kunming 650224 |
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| Abstract: | 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. |
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| Keywords: | propargyl acohol Ti excited state reaction potential energy surface |
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