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β-八乙基卟啉质子化结构变化的理论研究 被引量：3

A THEORETICAL STUDY ON THE STRUCTURAL CHANGE IN THE N-PROTONATED β-OCTAETHYLPORPHYRIN
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摘要 用半经验的AM1MO方法并进行合理的对称性限制 ,计算了 β 八乙基卟啉及其质子化二酸各种可能的构型 .通过结构分析、电荷布居分析和前线轨道分析 ,讨论了质子化过程中的构型和性质的变化 .用更高级的B3LYP/ 3 2 1G方法 ,对某些构型的稳定性进行了验证 .这些都为DNA螺旋的选择堆积提供了有用的信息 . Various configurations of β-octaethylporphyrin (β-OEtPH 2) and its N-protonated diacid (OEtPH 2+ 4) are optimized by using AM1 MO method under symmetry restriction. The changes of the structure and property in the N-protonated process are discussed through the structure analysis, population analysis and frontier orbital analysis. In order to verify the stability of some configurations, the vibration frequencies are calculated by using advanced B3LYP/3-21G method. These results may provide valuable information on the aggragate selectivity in the DNA helix.
作者 廖玉婷 王明海 马思渝
机构地区 北京师范大学化学系
出处 《北京师范大学学报（自然科学版）》 CAS CSCD 北大核心 2004年第5期647-654,共8页 Journal of Beijing Normal University(Natural Science)
基金 东华理工学院硕博基金资助项目 (DHS0 4 2 9)
关键词 β-八乙基卟啉 质子化二酸 构型变化 AM1 MO方法 B3LYP/3-21G方法 β-octaethylporphyrin N-protonated diacid configurational change AM1 MO method B3LYP/3-21G method
分类号 O641.1 [理学—物理化学] O621.13 [理学—有机化学]
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参考文献13

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二级参考文献13

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共引文献11

同被引文献26

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引证文献3

二级引证文献5

北京师范大学学报（自然科学版）
2004年 第5期

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