Acta Phys. -Chim. Sin. ›› 2002, Vol. 18 ›› Issue (12): 1081-1086.doi: 10.3866/PKU.WHXB20021206
• ARTICLE •
Zhao Yan-Ying;Liu Ya-Jun;Zheng Shi-Jun;Huang Ming-Bao;Meng Ling-Peng
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.
Pentene radical cations,
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 Phys. -Chim. Sin., 2002, 18(12): 1081-1086.
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