Jump to main content
Jump to site search

Issue 1, 2011
Previous Article Next Article

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

Author affiliations

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

Back to tab navigation

Supplementary files

Article information


Submitted
01 Jun 2010
Accepted
27 Aug 2010
First published
26 Oct 2010

Phys. Chem. Chem. Phys., 2011,13, 154-160
Article type
Paper

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.


Social activity

Search articles by author

Spotlight

Advertisements