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The Least Stable Isomer of BN Naphthalene: Toward Predictive Trends for the Optoelectronic Properties of BN Acenes

Abstract : The least stable isomer of the parental BN naphthalene series has been synthesized in a simple four-step sequence. Its experimental electronic structure characterization via UV-PES, cyclic voltammetry, and UV-vis spectroscopy in direct comparison with three other known BN naphthalene isomers has established two guiding principles for predicting the electronic structures of BN acene compounds: (1) Orientational BN isomers have similar HOMO-LUMO gaps. (2) For each pair of orientational BN isomers, the more thermodynamically stable compound has the lower HOMO energy. Furthermore, we demonstrate that BN/CC isosterism in the context of BN-9,1-Naph can impact crystal packing to favor a cofacial π-stack motif.[on SciFinder (R)]
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https://hal.archives-ouvertes.fr/hal-01515456
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Submitted on : Thursday, April 27, 2017 - 3:02:32 PM
Last modification on : Friday, February 5, 2021 - 3:57:38 AM

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Zhiqiang Liu, Jacob S. A. Ishibashi, Bo Li, Shih-Yuan Liu, Clovis Darrigan, et al.. The Least Stable Isomer of BN Naphthalene: Toward Predictive Trends for the Optoelectronic Properties of BN Acenes. Journal of the American Chemical Society, American Chemical Society, 2017, ⟨10.1021/jacs.7b02661⟩. ⟨hal-01515456⟩

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