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| 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 College of Chemistry and Chemical Engineering, Yantai University, Yantai 264005)
(2 State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023) |
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Abstract 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.
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Received: 28 March 2011
Published: 18 June 2011
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2011, Vol. 69 
