Density functional theory analysis of carboxylate-bridged diiron units in two-dimensional metal-organic grids

Journal of the American Chemical Society
Ari P SeitsonenJohannes V Barth

Abstract

Carboxylate-bridged diiron units have been realized recently in two dimensions via metal-directed self-assembly of simple organic linkers. They represent notably a coupling motif stabilizing a series of nanoporous metal-organic coordination networks and are reminiscent of catalytically active sites in metalloproteins. To rationalize their atomic structure, chemical bonding, and electronic properties, we performed density functional theory calculations for exemplary Fe-terephthalate grids assembled on the Cu(100) surface. The obtained atomistic description and understanding is decisive for the considerate use of two-dimensional metal-organic coordination networks as templates, guest systems, or catalysts.

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Citations

Dec 3, 2010·Nature Chemistry·Ludwig Bartels
Mar 21, 2007·Proceedings of the National Academy of Sciences of the United States of America·Agustin SchiffrinJohannes V Barth
Apr 14, 2007·Annual Review of Physical Chemistry·Johannes V Barth
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Mar 24, 2012·Angewandte Chemie·Alexander LangnerKlaus Kern
Jul 22, 2018·Chemistry : a European Journal·Christopher D TempasSteven L Tait
Dec 15, 2006·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Willi AuwärterJohannes V Barth
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Jan 15, 2008·Journal of the American Chemical Society·Steven L TaitKlaus Kern
Aug 21, 2007·Journal of the American Chemical Society·Willi AuwärterJohannes V Barth

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