分子动力学模拟酸碱驱动的[2]-轮烷分子机器
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摘要
本文以酸碱驱动的[2]-轮烷分子机器为主题,利用理论模拟方法对轮烷体系不同结合位点的结合能能垒和外界刺激条件下轮烷的穿梭行为进行研究,旨在对现有[2]-轮烷体系驱动的内在因素进行理论解释,期望能对[2]-轮烷分子机器的设计提供理论性的指导。
In this work, the binding energies of [2]-rotaxanes systems with different binding sites and shuttle driven by external acid-base chemical stimuli between them were investigated by molecular dynamics simulations. Exploration on the dynamic mechanism of shutting processes of [2]-rotaxanes is expected to help design the new molecular machine.
In this work, the binding energies of [2]-rotaxanes systems with different binding sites and shuttle driven by external acid-base chemical stimuli between them were investigated by molecular dynamics simulations. Exploration on the dynamic mechanism of shutting processes of [2]-rotaxanes is expected to help design the new molecular machine.
引文
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[7]Ashton P R,Ballardini R,Balzani,et al.Acid-Base Controllable Molecular Shuttles[J].Journal of the American Chemical Society,1998,120(46):11932-11942.
[8]Liu L,Liu Y P,Liu J,et al.Phosphine oxide functional group based three-station molecular shuttle[J].Chemical Science 2013,4(4):1701-1706.
[9]Zhao Y,Li Y,Lai S W,et.al.Construction of a functional[2]rotaxane with multilevel fluorescence responses[J].Organic&Biomolecular Chemistry,2011,9(21):7500-7503.
[10]Coskun A,Banaszak M,Astumian R D,et al.Great Expectations:Can Artificial Molecular Machines Deliver on Their Promise?[J].Chem Soc Rev.,2012,41:19-30.
[11]Kay ER,Leigh D A,Zerbetto F.Synthetic Molecular Motors and Mechanical Machines[J].Angew Chem Int Ed,2007,46:72-191.
[2]Erbas-Cakmak S,Leigh D A,Mcternan C T,et al.Artificial molecular[J].Machines.Chemical Reviews 2015,115(18):10081-10206.
[3]Castillo D,Astudillo P,Mares J,et al.Chemically controlled self-assembly of[2]-pseudorotaxanes based on 1,2-bis(benzimidazolium)ethane cations and24-crown-8 macrocycles[J].Organic&biomolecular chemistry,2007,5(14):2252-2256.
[4]Vella S J,Tiburcio J,Loeb S J.Optically sensed,molecular shuttles driven by acid-base chemistry[J].Chemical communications,2007,(45):4752-4754.
[5]Altieri A,Gatti F G,Kay Er,et al.Electrochemically switchable hydrogen-bonded molecular shuttles[J].Journal of the American Chemical Society,2003,125(28):8644-8654.
[6]张双进,杨扬,孙小强,等.酸碱驱动的分子机器研究与应用[J].化学进展,2016,28(2/3):244-259.
[7]Ashton P R,Ballardini R,Balzani,et al.Acid-Base Controllable Molecular Shuttles[J].Journal of the American Chemical Society,1998,120(46):11932-11942.
[8]Liu L,Liu Y P,Liu J,et al.Phosphine oxide functional group based three-station molecular shuttle[J].Chemical Science 2013,4(4):1701-1706.
[9]Zhao Y,Li Y,Lai S W,et.al.Construction of a functional[2]rotaxane with multilevel fluorescence responses[J].Organic&Biomolecular Chemistry,2011,9(21):7500-7503.
[10]Coskun A,Banaszak M,Astumian R D,et al.Great Expectations:Can Artificial Molecular Machines Deliver on Their Promise?[J].Chem Soc Rev.,2012,41:19-30.
[11]Kay ER,Leigh D A,Zerbetto F.Synthetic Molecular Motors and Mechanical Machines[J].Angew Chem Int Ed,2007,46:72-191.