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化学学报
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化学学报 ›› 2011, Vol. 69 ›› Issue (20): 2527-2530. 上一篇    

研究简报

C6F5X＋ (X＝Cl, Br, I, CH3)离子的理论研究

裴玉微1，陆胜兰1，李文佐*,1，宫宝安1，程建波1，孙家锺1,2   

  1. (1烟台大学化学化工学院 烟台 264005)
    (2吉林大学理论化学计算国家重点实验室 长春 130023)
  • 投稿日期:2011-03-28 修回日期:2011-05-24 发布日期:2011-06-18
  • 通讯作者: 李文佐 E-mail:liwenzuo2004@126.com

Theoretical Study on C6F5X＋ (X＝Cl, Br, I, CH3) Cations

Pei Yuwei1 Lu Shenglan1 Li Wenzuo*,1 Gong Baoan1 Cheng Jianbo1 Sun Chiachung1,2   

  1. (1 College of Chemistry and Chemical Engineering, Yantai University, Yantai 264005)
    (2 State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023)
  • Received:2011-03-28 Revised:2011-05-24 Published:2011-06-18

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用DFT B3LYP方法及6-311G (d,p)、6-311＋G (d,p)和LanL2dz基组, 对C6F5X＋(X＝Cl, Br, I, CH3)阳离子做了理论研究, 优化了它们的电子基态的构型, 计算了对应分子的垂直电离势(VIP)和绝热电离势(AIP). 结果表明四种离子的构型的对称点群和对应分子相同, 但构型参数有明显差别. B3LYP/6-311＋G (d,p)级别上计算的C6F5X (X＝Cl, Br, I, CH3)分子的垂直电离势和绝热电离势与实验值符合的很好.

关键词: C6F5X＋ (X＝Cl, Br, I, CH3), 电离势, B3LYP

The C6F5X＋ (X＝Cl, Br, I, CH3) cations were studied using the DFT B3LYP method in conjunction with the 6-311G (d,p), 6-311＋G (d,p), and LanL2dz basis sets. The geometries of the electronic ground-state cations were optimized and the vertical ionization potential (VIP) and adiabatic ionization potential (AIP) of the parent molecules were calculated. The calculated results indicated that the symmetries of the four cations are same as their parent molecules, while the geometric parameters are different. The B3LYP/6-311＋G (d,p) calculated vertical ionization potential and adiabatic ionization potential values of the C6F5X (X＝Cl, Br, I, CH3) molecules are in good agreement with the available experiments.

Key words: C6F5X＋ (X＝Cl, Br, I, CH3), ionization potential, B3LYP

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