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Issue 1, 2011
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An ab initio insight into the Cu(111)-mediated Ullmann reaction

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Abstract

The coupling process of phenyl radicals—the important intermediates in the prototypal Ullmann reaction—on Cu(111) is addressed using density functional theory. Consistent with experiments, we prove that the fragments interact attractively already at relatively large distances. An intermediate state involving a “popping-out” surface atom is reached through a non-trivial surface diffusion path. The overall process of coupling to the final biphenyl state (with a barrier of 0.38 eV) is governed by a subtle electronic mechanism that reminds the concepts postulated by Hoffmann about the alignment of molecular frontier orbitals with the metallic Fermi level. Our results can be applied to more complex surface processes in the field of molecular self-assembly.

Graphical abstract: An ab initio insight into the Cu(111)-mediated Ullmann reaction

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Publication details

The article was received on 01 Jun 2010, accepted on 27 Aug 2010 and first published on 26 Oct 2010


Article type: Paper
DOI: 10.1039/C0CP00759E
Citation: Phys. Chem. Chem. Phys., 2011,13, 154-160

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    An ab initio insight into the Cu(111)-mediated Ullmann reaction

    M. Nguyen, C. A. Pignedoli and D. Passerone, Phys. Chem. Chem. Phys., 2011, 13, 154
    DOI: 10.1039/C0CP00759E

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