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Building blocks for two-dimensional metal–organic frameworks confined at the air–water interface: an ab initio molecular dynamics study


Koitz, Ralph; Iannuzzi, Marcella; Hutter, Jürg (2015). Building blocks for two-dimensional metal–organic frameworks confined at the air–water interface: an ab initio molecular dynamics study. Journal of Physical Chemistry C, 119(8):4023-4030.

Abstract

Two-dimensional molecular sheets are of prime interest in nanoscience and technology. A promising class of such materials is 2D metal–organic frameworks (MOFs), assembled by cross-linking precursors with metal ions. It was recently demonstrated that such MOFs can be synthesized from monomers confined at an air–water interface. In order to elucidate this process at the atomic scale, we study a large flat tris-terpyridine-derived molecule (TTPB) on a water surface using ab initio molecular dynamics. We investigate the properties of the molecule and examine its reaction with Zn ions from the liquid phase. The fluid substrate significantly stabilizes the adsorbate while maintaining sufficient conformational flexibility to allow dynamic rearrangement and chemical reactions. The successful uptake and binding of ions is the first step toward linking TTPB molecules to dimers and large 2D MOFs.

Abstract

Two-dimensional molecular sheets are of prime interest in nanoscience and technology. A promising class of such materials is 2D metal–organic frameworks (MOFs), assembled by cross-linking precursors with metal ions. It was recently demonstrated that such MOFs can be synthesized from monomers confined at an air–water interface. In order to elucidate this process at the atomic scale, we study a large flat tris-terpyridine-derived molecule (TTPB) on a water surface using ab initio molecular dynamics. We investigate the properties of the molecule and examine its reaction with Zn ions from the liquid phase. The fluid substrate significantly stabilizes the adsorbate while maintaining sufficient conformational flexibility to allow dynamic rearrangement and chemical reactions. The successful uptake and binding of ions is the first step toward linking TTPB molecules to dimers and large 2D MOFs.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:2015
Deposited On:21 Dec 2015 15:20
Last Modified:05 Apr 2016 19:30
Publisher:American Chemical Society (ACS)
ISSN:1932-7447
Publisher DOI:https://doi.org/10.1021/jp510199k

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