3 years ago

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

The Least Stable Isomer of BN Naphthalene: Toward Predictive Trends for the Optoelectronic Properties of BN Acenes
Alain Dargelos, Shih-Yuan Liu, Jacob S. A. Ishibashi, Bo Li, Zhiqiang Liu, David A. Dixon, Clovis Darrigan, Anna Chrostowska, Monica Vasiliu
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.

Publisher URL: http://dx.doi.org/10.1021/jacs.7b02661

DOI: 10.1021/jacs.7b02661

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