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Issue 45, 2012
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A theoretical study of closed polyacene structures

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Abstract

The electronic structure of planar molecular edifices obtained by joining polyacene fragments (polyacene stripes) is investigated at tight-binding and ab initio levels. It is shown that the presence of 60° angles in the molecular skeleton induces the formation of singly-occupied molecular orbitals, whose combination gives rise to quasi-degenerate electronic states. The ab initio investigation requires therefore the use of CAS-SCF and MR-PT approaches. The three types of possible convex polygons having a unique side length (hexagons, rhombuses and triangles) have been considered in this work. The spin multiplicity of these quasi-flat molecular structures is found to be in systematical accord with the Ovchinnikov rule.

Graphical abstract: A theoretical study of closed polyacene structures

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Publication details

The article was received on 26 Jun 2012, accepted on 22 Sep 2012 and first published on 24 Sep 2012


Article type: Paper
DOI: 10.1039/C2CP42144E
Citation: Phys. Chem. Chem. Phys., 2012,14, 15666-15676
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    A theoretical study of closed polyacene structures

    M. El Khatib, S. Evangelisti, T. Leininger and G. L. Bendazzoli, Phys. Chem. Chem. Phys., 2012, 14, 15666
    DOI: 10.1039/C2CP42144E

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