| 冠丙四肽与前周期碱土和碱金属离子结合作用的初步理论研究 |
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| 引用本文： | 宋宏涛,刘国平,杨玉青,魏洪源. 冠丙四肽与前周期碱土和碱金属离子结合作用的初步理论研究[J]. 计算机与应用化学, 2011, 28(5) |
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| 作者姓名： | 宋宏涛 刘国平 杨玉青 魏洪源 |
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| 作者单位： | 中国工程物理研究院，919信箱216分箱，四川，绵阳，621900 |
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| 基金项目： | 中国工程物理研究院核物理与化学研究所科技创新基金(2009CX02) |
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| 摘 要： | 借助于密度泛函理论的B3LYP方法,以冠丙四肽为模型基础,对锂、钠、钾、铍、镁、钙等金属离子与该冠丙四肽的结合形式进行了几何构型优化、能量计算、Mulliken布局数分析等理论研究。结果表明:冠丙四肽的构型在与金属离子结合前后几乎没有改变,结合过程中电子由冠肽移向金属离子,锂离子与冠型环丙四肽的结合作用并不明显优于钾离子和钠离子,碱金属离子的最佳结合位距冠丙四肽中心的距离依次为0.225 nm、0.250 nm和0.300 nm;铍离子与冠型环丙四肽的结合作用明显优于镁离子和钙离子,碱土金属离子的最佳结合位距冠丙四肽中心的距离依次为0.000 nm、0.150 nm和0.225nm。
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| 关 键 词： | 密度泛函 碱土金属离子 碱金属离子 冠丙四肽 |
Preliminary theoretical study on the combination of crown tetraalanylpeptide with small alkali or alkaline-earth cation |
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| Song Hongtao,Liu Guoping,Yang Yuqing,Wei Hongyuan. Preliminary theoretical study on the combination of crown tetraalanylpeptide with small alkali or alkaline-earth cation[J]. Computers and Applied Chemistry, 2011, 28(5) |
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| Authors: | Song Hongtao Liu Guoping Yang Yuqing Wei Hongyuan |
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| Affiliation: | Song Hongtao,Liu Guoping,Yang Yuqing and Wei Hongyuan (Chinese Academy of Engineering Physics,P.O.Box 919-216,Mianyang,621900,Sichuan,China) |
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| Abstract: | The density functional theory based hybrid-method B3LYP has been used to investigate the interaction of the alkaline-earth cations or alkali cations with crown tetraalanylpeptide which is the coronary structures of homodetic cyclotetraalapeptide and has been represented as the model basic.Many properties including combination energy,optimum geometry structures and population analysis has been calculated.It is shown that the coronary structure was no change between C_4-Ala and C_4-Ala-R~(2+) or C_4-Ala-R~+.T... |
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| Keywords: | density functional theory alkaline-earth cation alkali cation crown tetraalanylpeptide |
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