The
Least Stable Isomer of BN Naphthalene: Toward
Predictive Trends for the Optoelectronic Properties of BN Acenes
Version 2 2018-04-19, 08:15
Version 1 2017-04-24, 17:03
Posted on 2018-04-19 - 08:15
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.
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Liu, Zhiqiang; Ishibashi, Jacob S. A.; Darrigan, Clovis; Dargelos, Alain; Chrostowska, Anna; Li, Bo; et al. (2017). The
Least Stable Isomer of BN Naphthalene: Toward
Predictive Trends for the Optoelectronic Properties of BN Acenes. ACS Publications. Collection. https://doi.org/10.1021/jacs.7b02661
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AUTHORS (9)
ZL
Zhiqiang Liu
JI
Jacob S. A. Ishibashi
CD
Clovis Darrigan
AD
Alain Dargelos
AC
Anna Chrostowska
BL
Bo Li
MV
Monica Vasiliu
DD
David A. Dixon
SL
Shih-Yuan Liu