Open-shell singlet character of stable derivatives of nonacene, hexacene and teranthene |
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Authors: | Gao Xingfa Hodgson Jennifer L Jiang De-en Zhang Shengbai B Nagase Shigeru Miller Glen P Chen Zhongfang |
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Institution: | Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing, 100049, China. |
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Abstract: | The electronic ground states of the recently synthesized stable nonacene derivatives (J. Am. Chem. Soc. 2010, 132, 1261) are open-shell singlets with a polyradical nature instead of closed-shell singlets as originally assumed, according to the unrestricted broken spin-symmetry density functional theory (UBS-DFT) computations (at B3LYP/6-31G*). It is the bulky protecting groups, not the transfer from the open-shell singlet to closed-shell singlet ground state, that stabilizes these longest characterized acenes. Similar analyses also confirmed the open-shell singlet character of the hexacene and teranthene derivatives. |
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