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Oligoacenes: Theoretical Prediction of Open-Shell Singlet Diradical Ground States
Abstract
A series of oligoacenes from benzene to decacene were studied computationally with DFT and CASSCF methods. In contrast to the common view that acenes are closed-shell systems or may have a triplet ground state, these results offer the first theoretical predictions for the singlet ground state and diradical character for oligoacenes. The nature of the ground states of these molecules arises from the disjoint nature of the NBMOs that are singly occupied in the diradical.
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Citations
Cited by
Zethrenes, Extended p-Quinodimethanes, and Periacenes with a Singlet Biradical Ground State
Sun, Z., Zeng, Z., & Wu, J. (2014) · Accounts of Chemical Research · doi:10.1021/ar5001692 · Cited by 445
Harabuchi, Y., Taketsugu, T., & Maeda, S. (2015) · Physical Chemistry Chemical Physics · doi:10.1039/c5cp02103k · Cited by 68
Metadata
- Authors
- Bendikov, M., Duong, H. M., Starkey, K., Houk, K. N., Carter, E. A., & Wudl, F.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2004-05-14
- Volume
- 126
- Issue
- 24
- Pages
- 7416-7417
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2052567914
- Cited by
- 723
- References
- 0
- FWCI
- 11.44
- Type
- journal article
- Language
- en
- Open access
- closed
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- Bendikov, M., Duong, H. M., Starkey, K., Houk, K. N., Carter, E. A., & Wudl, F. (2004). Oligoacenes: Theoretical Prediction of Open-Shell Singlet Diradical Ground States. Journal of the American Chemical Society. https://doi.org/10.1021/ja048919w
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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