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The diradical character of polyacenequinododimethides

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Abstract

An electronic structure study of singlet and triplet states of two series of polyacenequinododimethides was performed using the B3LYP method. It was found that the ground state of all examined polyacenequinododimethides is a singlet with significant diradical character. The diradical character of the compounds under investigation was estimated using the unrestricted symmetry-broken and complete active space methods. It was shown that polyacene-2,3-quinododimethides have more pronounced diradical character than polyacene-2,x-quinododimethides. The diradical character of polyacene-2,x-quinododimethides monotonically increases with their increasing molecular size. Within the series of polyacene-2,3-quinododimethides the diradical character is not a monotonic function of the number of hexagons. It was found that pentacene-2,3-quinododimethide has the most pronounced diradical character in this series. It can be predicted on the basis of the singlet–triplet gap values that even higher polyacenequinododimethides will be singlet, but not triplet molecules.

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Acknowledgments

This work is supported by the Ministry of Science of Serbia (grants no. 172016 and 174033).

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Authors and Affiliations

  1. Faculty of Science, University of Kragujevac, P.O. Box 60, 34000, Kragujevac, Serbia

    Slavko Radenković, Svetlana Marković, Ratko Kuč & Nevena Stanković

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  1. Slavko Radenković
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  2. Svetlana Marković
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  3. Ratko Kuč
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  4. Nevena Stanković
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Correspondence to Slavko Radenković.

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Radenković, S., Marković, S., Kuč, R. et al. The diradical character of polyacenequinododimethides. Monatsh Chem 142, 1013–1019 (2011). https://doi.org/10.1007/s00706-011-0557-8

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  • DOI: https://doi.org/10.1007/s00706-011-0557-8

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