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Citation: Li Wen-Zuo, Huang Ming-Bao. Theoretical Study on Fluorinated Ethylene Cations[J]. Acta Physico-Chimica Sinica, ;2004, 20(01): 21-26. doi: 10.3866/PKU.WHXB20040105 shu

Theoretical Study on Fluorinated Ethylene Cations

1.
Department of Chemistry, Graduate School, Chinese Academy of Sciences, Beijing　100039

Received Date: 24 June 2003
Available Online: 15 January 2004

Cations of C2H3F＋, CF2CH2＋, cis-CHF=CHF＋, trans-CHF=CHF＋, C2HF3＋, and C2H4＋were studied by using the DFT B3LYP and ab into MP2 methods in conjunction with the 6-31G(d, p), 6-31＋G(d, p), 6-311G(d, p), and 6-311＋G(d, p) basis sets. Geometry optimization calculations indicate that all the six-fluorinated ethylene cations have planar structures, in contrast with the non-planar D2 structure of the ethylene cation. Differences in geometry between the cations and their parent molecules were examined. Natural population analysis calculations indicate that the positive charge resides mainly at the C atom connecting with the F atom and at the H atoms in these cations. The B3LYP calculations with the 6-311＋G(d, p) basis predict vertical and adiabatic ionization potential(VIP and AIP) values of the fluorinated ethylene molecules in od agreement with the experimental values. Diffuse basis functions in the basis sets are important for accurate prediction of the VIPs and AIPs for the fluorinated ethylene molecules.
- Fluorinated ethylene cations;Geometries;Ionization potentials;B3LYP;　MP2
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