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18844373022
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note
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The shifts are calculated from the UV-vis data reported in this work and in refs 24 and 45-48.
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85
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1 excitation energies are significantly smaller than the corresponding HOMO-LUMO separations because of the electron correlation effect: Liu, R. S. H. J. Chem. Educ. 2002, 79, 183-185.
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18844457814
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x2 are small, it is important to note that these azulenic systems are isomeric, and multiple approaches (TD-DFT, the B3LYP/6-31G(d,p) HOMO-LUMO gaps, and the HOMO-LUMO gaps of the MP2/6-31(d,p) optimized structures) gave the same trend.
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88
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18844411806
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note
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Manuscript in preparation
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+ will be reported elsewhere: Barybin, M. V.; Holovics, T. C. Manuscript in preparation.
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