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

Beitrag in einer Fachzeitschrift

Details zur Publikation

Autorinnen und Autoren: Schatz J
Zeitschrift: Journal of the American Chemical Society
Verlag: American Chemical Society
Jahr der Veröffentlichung: 2004
Band: 126
Heftnummer: 49
Seitenbereich: 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-Autorinnen und Autoren / FAU-Herausgeberinnen und Herausgeber

Schatz, Jürgen Prof. Dr.
Professur für Organische Chemie

Zuletzt aktualisiert 2019-19-04 um 21:50