Partly saturated polyacene structures: a theoretical study

  • Muammar El Khatib
  • Stefano Evangelisti
  • Thierry Leininger
  • Gian Luigi Bendazzoli
Original Paper
Part of the following topical collections:
  1. Topical Collection 9th European Conference on Computational Chemistry (EuCo-CC9)

Abstract

Planar molecular edifices obtained by joining polyacene fragments (polyacene stripes) are investigated at tight-binding (i.e., with a Hückel Hamiltonian) and ab initio level. For this kind of system, it is known that the presence of 60-degree angles between two stripes of the polyacene molecular skeleton induces the formation of singly occupied molecular orbitals, whose combination gives rise to quasi-degenerate electronic states. In particular, two types of convex polygons having a unique side length (rhombuses and triangles) are considered in this work. It is shown that the saturation via hydrogen atoms of the apical carbons located on outer borders of the 60-degree angles increases the number of quasi-degenerate orbitals, and hence the maximal multiplicity of the low-lying states of the system. Our tight-binding and ab initio (CAS-CI, NEVPT2) calculations indicate that the spin multiplicity of these molecular structures is in systematical accord with the Ovchinnikov rule.

Figure

The four open shell molecular orbitals of RS_4 polyacene, and their respective energies calculated at Hückel level are shown in the picture

Keywords

Polyacene Magnetic clusters CAS-SCF NEVPT2 

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Copyright information

© Springer-Verlag Berlin Heidelberg 2014

Authors and Affiliations

  • Muammar El Khatib
    • 1
  • Stefano Evangelisti
    • 1
  • Thierry Leininger
    • 1
  • Gian Luigi Bendazzoli
    • 2
  1. 1.Laboratoire de Chimie et Physique Quantiques - LCPQ/IRSAMCUniversité de Toulouse (UPS) et CNRS (UMR-5626)Toulouse CedexFrance
  2. 2.Dipartimento di Chimica Industriale “Toso Montanari”Università di BolognaBolognaItaly

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