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Issue 34, 2012
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Self-assembly of a catechol-based macrocycle at the liquid–solid interface: experiments and molecular dynamics simulations

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Abstract

This combined experimental (STM, XPS) and molecular dynamics simulation study highlights the complex and subtle interplay of solvent effects and surface interactions on the 2-D self-assembly pattern of a Schiff-base macrocycle containing catechol moieties at the liquid–solid interface. STM imaging reveals a hexagonal ordering of the macrocycles at the n-tetradecane/Au(111) interface, compatible with a desorption of the lateral chains of the macrocycle. Interestingly, all the triangular-shaped macrocycles are oriented in the same direction, avoiding a close-packed structure. XPS experiments indicate the presence of a strong macrocycle–surface interaction. Also, MD simulations reveal substantial solvent effects. In particular, we find that co-adsorption of solvent molecules with the macrocycles induces desorption of lateral chains, and the solvent molecules act as spacers stabilizing the open self-assembly pattern.

Graphical abstract: Self-assembly of a catechol-based macrocycle at the liquid–solid interface: experiments and molecular dynamics simulations

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Publication details

The article was received on 02 May 2012, accepted on 10 Jul 2012 and first published on 11 Jul 2012


Article type: Paper
DOI: 10.1039/C2CP41407D
Citation: Phys. Chem. Chem. Phys., 2012,14, 11937-11943

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    Self-assembly of a catechol-based macrocycle at the liquid–solid interface: experiments and molecular dynamics simulations

    J. Saiz-Poseu, A. Martínez-Otero, T. Roussel, J. K.-H. Hui, M. L. Montero, R. Urcuyo, M. J. MacLachlan, J. Faraudo and D. Ruiz-Molina, Phys. Chem. Chem. Phys., 2012, 14, 11937
    DOI: 10.1039/C2CP41407D

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