| 单质子化卟吩构型的理论研究 |
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| 引用本文： | 李杏利,马思渝.单质子化卟吩构型的理论研究[J].北京师范大学学报(自然科学版),1999,35(3):380-385. |
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| 作者姓名： | 李杏利 马思渝 |
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| 作者单位： | 北京师范大学化学系 |
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| 摘 要： | 使用从头算Ｈａｒｔｒｅｅｅ－Ｆｏｃｋ和密度泛函Ｂ３ＬＹＰ方法计算了单质子化卟吩（ＰＨ３＾＋）的构型。用ＨＦ方法只能得到Ｃ１性的构型。当考虑相关后，用密度泛函Ｂ３ＬＹＰ方法在３－２１Ｇ，３－２１Ｇ（ｐ），６－３１Ｇ三个基组水平得到了具有Ｃｓ的对称性的结构，推测这种结构是合理的。
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| 关 键 词： | 单质子化卟吩 分子构型 B3LYP 对称性 |
THEORETICAL STUDY ON THE GEOMETRY OF MONOPROTONATED PORPHIN |
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| Li Xingli, Ma Siyu, Li Zonghe.THEORETICAL STUDY ON THE GEOMETRY OF MONOPROTONATED PORPHIN[J].Journal of Beijing Normal University(Natural Science),1999,35(3):380-385. |
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| Authors: | Li Xingli Ma Siyu Li Zonghe |
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| Abstract: | Ab initio Hartree-Fock and density functional (B3LYP) calculations are performed on monoprotonated porphin (PH+3). The configuration obtained with HF method onlyhas C1 symmetry. When correlation effect is taken into account, the structure having Cs symmetry is obtained with B3LYP method at 3- 21G, 3- 21G(p) and 6- 31G basis sets. This structure is guessed correct. |
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| Keywords: | monoprotonated porphin molecular geometry DFT B3LYP symmetry |
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