A DFT study of the ground state multiplicities of linear vs angular polyheteroacenes

Journal article
(Original article)

Publication Details

Author(s): Schatz J
Journal: Journal of the American Chemical Society
Publisher: American Chemical Society
Publication year: 2004
Volume: 126
Journal issue: 49
Pages range: 16232-16241
ISSN: 0002-7863


Unrestricted density functional calculations in combination with the broken-symmetry approach and spin-projection methods have been employed to study a series of formally 4n π antiaromatic linear and angular polyheteroacenes. Calculations show that the linear polyheteroacene molecules have either stable singlet zwitterionic 6-9 or singlet diradical 5 ground states because they sacrifice the aromaticity of the central arene to form two independent cyanines. The corresponding angular compounds 10-14 have robust triplet states, since they cannot create independent cyanines to escape their overall antiaromaticity. An analysis based on the SOMO-SOMO energy splittings, their spatial distributions, and the spin density populations for the triplet states is presented to clarify the factors that determine their ground state multiplicities.

FAU Authors / FAU Editors

Schatz, Jürgen Prof. Dr.
Professur für Organische Chemie

Last updated on 2019-19-04 at 21:50