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Issue 1, 2012
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A computational study of organic polyradicals stabilized by chromium atoms

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Abstract

Density functional theory has been used to investigate the properties of organic high spin molecules. The M05/cc-pVDZ calculations predict a septet ground state for the 2,3,6,7,10,11-hexahydro-1,4,5,8,9,12-hexaoxocoronene-2,3,6,7,10,11-hexayl radical (coronene-6O). The computations show further that the formation of intermolecular carbon–carbon bonds yields a singlet ground state for the dimer rather than a possible tridectet state as expected from the monomer's multiplicity. A benzene molecule placed between coronene-6O molecules leads to the desired high-spin cluster, but the overall stability of the cluster is low. A chromium atom inserted between two peripheral C6 rings of coronene-6O yields a sandwich structure with the expected tridectet ground state and a binding energy which is 15 times larger than the corresponding tridectet dimer stabilized by a benzene molecule. The presented DFT calculations suggest that a chromium atom can effectively link organic polyradicals to larger magnetic units.

Graphical abstract: A computational study of organic polyradicals stabilized by chromium atoms

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Article information


Submitted
16 Mar 2011
Accepted
21 Sep 2011
First published
09 Nov 2011

Phys. Chem. Chem. Phys., 2012,14, 138-147
Article type
Paper

A computational study of organic polyradicals stabilized by chromium atoms

K. Lao, P. Tsou, T. Lankau and C. Yu, Phys. Chem. Chem. Phys., 2012, 14, 138
DOI: 10.1039/C1CP20792J

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