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Citation: Zhao Yan-Ying, Liu Ya-Jun, Zheng Shi-Jun, Huang Ming-Bao, Meng Ling-Peng. DFT Study of the Pentene Radical Cations: Molecular and Hyperfine Structures[J]. Acta Physico-Chimica Sinica, ;2002, 18(12): 1081-1086. doi: 10.3866/PKU.WHXB20021206 shu

DFT Study of the Pentene Radical Cations: Molecular and Hyperfine Structures

1.
Research Institute of Computational Quantum Chemistry, Hebei Normal University, Shijiazhuang　050091;1Department of Chemistry, Graduate School, Chinese Academy of Sciences, Beijing　100039

Received Date: 19 March 2002
Available Online: 15 December 2002

The density function theory(DFT) B3LYP study on the 2-C5H10＋ and 1-C5H10＋ radical cations has been carried out. The molecular geometries for various conformations of the two cations were optimized at the B3LYP/6-31G(d, p), B3LYP/6-31＋G(d, p), B3LYP/6-311G(d, p), and B3LYP/6-311＋G(d, p) levels， and the frequency analysis calculations were performed at the B3LYP/6-311G(d, p) level. The 1-C5H10＋ ion was predicted to have a nonplanar structure, which is in contrast to the previous conclusions based on ab initio calculations. Based on the B3LYP/6-311G(d, p) geometries, the proton isotropic hyperfine coupling constants (HFCCs) were calculated at the B3LYP/6-311G(d, p) and MP2(full)/6-311G(d, p) levels. The calculated HFCCs results are in od agreement with experiment and more accurate than the previous theoretical results.
- Pentene radical cations;DFT B3LYP;Hyperfine structures
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