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| 轴向配位体和周边氢键对叶绿素结构的影响 | |
| 引用本文： | 黄银生,杨京霞,王燕.轴向配位体和周边氢键对叶绿素结构的影响[J].阜阳师范学院学报(自然科学版),2010,27(1):27-30. |
| 作者姓名： | 黄银生 杨京霞 王燕 |
| 作者单位： | 1. 阜阳师范学院,物理与电子科学学院,安徽,阜阳,236041 2. 阜阳师范学院,生命科学学院,安徽,阜阳,236041 3. 山东省潍坊昌乐职业学院,山东,潍坊,262405 |
| 摘 要： | 应用密度泛函理论为基础的量子化学计算方法研究了周边氢键和Mg2+的轴向配位体对叶绿素分子结构的影响。结果表明:Mg2+的配位体(水和甲硫氨酸)使叶绿素a(Chla)分子的结构发生了很大的变化;由于水分子中的氧原子对Mg2+的吸引致使叶绿素a分子中N-Mg键发生明显改变,并且使卟啉面发生明显弯曲(二面角约为10°);另外也发现叶绿素a分子中乙烯基和C16-C17键对不同配位体很敏感。 |
| 关 键 词： | 配位体 密度泛函理论 叶绿素a |
The effect of axial mg ligation and hydrogen bond on the structure of chlorophyll a |
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| Abstract: | Calculations at density-functional theory level have been performed to investigate the influence of axial ligation and hydrogen bond donated to the carbony1 oxygen of chlorophyll molecule.The results show that ligation,water and methionine bring about significant structure change around the central Mg2+,especially the strong attraction of water induced large changes in N-Mg distances,and the bending of the porphyrin plane(～10°).In addition,the vinyl group and the bond C16-C17 also show great sensitivity to ligation by rotametic angles and flexibility in bond length. |
| Keywords: | ligation density-functional theory chlorophyll a |
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