Schatz J (2004)
Publication Type: Journal article, Original article
Publication year: 2004
Original Authors: Constantinides C.P., Koutentis P.A., Schatz J.
Publisher: American Chemical Society
Book Volume: 126
Pages Range: 16232-16241
Journal Issue: 49
DOI: 10.1021/ja045006t
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.
APA:
Schatz, J. (2004). A DFT study of the ground state multiplicities of linear vs angular polyheteroacenes. Journal of the American Chemical Society, 126(49), 16232-16241. https://dx.doi.org/10.1021/ja045006t
MLA:
Schatz, Jürgen. "A DFT study of the ground state multiplicities of linear vs angular polyheteroacenes." Journal of the American Chemical Society 126.49 (2004): 16232-16241.
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