Electronic Structure of Linear Polyacenes

Title:Electronic Structure of Linear Polyacenes

Volume: 21 Issue: 27

Author(s): Fanica Cimpoesu*, Cristina Buta, Marilena Ferbinteanu, Michael R. Philpott, Alessandro Stroppa and Mihai V. Putz*

Affiliation:

• Institute of Physical Chemistry, Splaiul Independentei 202, Bucharest 060021,Romania

• Laboratory of Renewable Energies- Photovoltaics, R&D National Institute for Electrochemistry and Condensed Matter, Dr. A. Paunescu Podeanu Str. No. 144, RO- 300569 Timisoara,Romania

Keywords: Polyacenes, Aromaticity, Resonance, Effective Models, Spin Hamiltonian, Valence Bond, Density Functional Theory.

Abstract: Linear polyacene hydrocarbons C4n+2H2n+2 consisting in the linear condensation of n aromatic hexagonal rings, have been used in prototypical studies of electronic delocalization, relevant for conduction effects. The results of density functional theory (DFT) calculations were interpreted by analytical simplified models, such as Huckel simple orbital schemes and the Heisenberg spin Hamiltonian, generating a Valence Bond phenomenology. The latter model shows how the manifold of excited states of the hydrocarbons assumes a band-like structure with increasing n. It is also shown that the “aromatic” resonance structures form a configuration interaction space in which electron mobility, expressed as the electronic polarization of the molecule, arises from a mixing of the ground and low lying excited states, responsive to an externally applied electric field.

Cite this article as:

Cimpoesu Fanica *, Buta Cristina , Ferbinteanu Marilena , Philpott R. Michael , Stroppa Alessandro and Putz V. Mihai *, Electronic Structure of Linear Polyacenes, Current Organic Chemistry 2017; 21 (27) . https://dx.doi.org/10.2174/1385272821666170517145324