Acta Phys. -Chim. Sin. ›› 2002, Vol. 18 ›› Issue (12): 1081-1086.doi: 10.3866/PKU.WHXB20021206

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

Zhao Yan-Ying;Liu Ya-Jun;Zheng Shi-Jun;Huang Ming-Bao;Meng Ling-Peng   

  1. Research Institute of Computational Quantum Chemistry, Hebei Normal University, Shijiazhuang　050091;1Department of Chemistry, Graduate School, Chinese Academy of Sciences, Beijing　100039
  • Received:2002-03-19 Revised:2002-06-13 Published:2002-12-15
  • Contact: Zheng Shi-Jun E-mail:sjzheng@hebtu.edu.cn

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Abstract: 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 good agreement with experiment and more accurate than the previous theoretical results.

Key words: Pentene radical cations, DFT B3LYP, Hyperfine structures