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| - A DFT Study of the Ground State Multiplicities of Linear vsAngular Polyheteroacenes
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| Abstract
| - Unrestricted density functional calculations in combination with the broken-symmetry approachand spin-projection methods have been employed to study a series of formally 4n π antiaromatic linearand angular polyheteroacenes. Calculations show that the linear polyheteroacene molecules have eitherstable singlet zwitterionic 6−9 or singlet diradical 5 ground states because they sacrifice the aromaticity ofthe central arene to form two independent cyanines. The corresponding angular compounds 10−14 haverobust 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 densitypopulations for the triplet states is presented to clarify the factors that determine their ground statemultiplicities.
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