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密度函数理论研究在性表面的异构特异性吸附
Zeljko Sljivancanin1, Kurt V Gothelf, Bjørk Hammer
1Interdisciplinary Nanoscience Center (iNANO), Institute of Physics and Astronomy, and Center for Catalysis, Department of Chemistry, University of Aarhus, DK-8000 Aarhus C, Denmark.
Journal of the American Chemical Society
|December 6, 2002
概括
奇拉表面表现出异体特异性结合,其中一个异体比另一个更强地结合. 这种选择性吸附来自于优化性分子和表面之间的多个局部键.
科学领域:
- 表面科学是一门科学.
- 计算化学是一种计算化学.
- 奇拉性研究研究.
背景情况:
- 奇拉分子存在于非叠加的镜像 (反体).
- 酵素选择性相互作用在化学和生物学中至关重要.
- 了解表面上的性分子吸附是催化和材料科学的关键.
研究的目的:
- 研究在性黄金表面上性分子的enantiospecific吸附.
- 确定控制对方体的选择性结合的因素.
- 开发一个局部结合模型来解释观察到的吸附现象.
主要方法:
- 密度函数理论 (DFT) 的计算.
- 对于 (S) - 和 (R) - 体的吸附能量的计算.
- 开发和分析一个局部绑定模型.
主要成果:
- 在HSCH2CHNH2CH2P(CH3) 2的 (S) - 反体比在Au 17 11 9表面的 (R) - 反体更强烈地结合8.8kJ/mol.
- 乙特异性结合归因于表面曲部位的奇拉性质.
- 在相似的条件下,相关的性分子 (氨酸,氨酸) 没有表现出因子特异性结合.
- 局部绑定模型强调了三个接触点的同时优化作为enantiospecificity的起源.
- 分子经历显著的变形以优化键,而表面变形较少.
结论:
- 嵌合体Au ((17 11 9) 表面对某些嵌合体分子表现出异构特异性吸附.
- Enantiospecificity 源于多个局部相互作用的合作优化.
- 局部结合模型为理解性吸附现象提供了一个框架.
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