Electronic structure of higher acenes and polyacene: The perspective developed by theoretical analyses

Bettinger, Holger F.

doi:10.1351/PAC-CON-09-10-29

Pure Appl. Chem., 2010, Vol. 82, No. 4, pp. 905-915

http://dx.doi.org/10.1351/PAC-CON-09-10-29

Published online 2010-03-20

Electronic structure of higher acenes and polyacene: The perspective developed by theoretical analyses

Holger F. Bettinger

Institute for Organic Chemistry, University of Tübingen, 72076 Tübingen, Germany

Abstract: The hypothetical polymer obtained by linear annelation of benzene units, polyacene (PAC) (C₄H₂)_n, has received considerable attention over the last 50 years. This interest is due to the unusual electronic structure that is assumed to result in usual physical properties. The review summarizes the theoretical investigations of PAC research. The most recent computational analyses available in the literature are based on density functional theory (DFT) for PAC and on the complete active space self-consistent field (CASSCF) method for oligoacenes and suggest an undistorted symmetrical structure with an antiferromagnetic (AFM) coupling of electrons.