Strong π-stacking causes unusually large anisotropic thermal expansion and thermochromism

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Abstract

π-stacking in ground-state dimers/trimers/tetramers of N-butoxyphenyl( naphthalene)diimide (BNDI) exceeds 50 kcal mol-1 in strength, drastically surpassing that for the∗3[pyrene]2 excimer (∼30 kcal mol-1; formal bond order = 1) and similar to other weak-to-moderate classical covalent bonds. Cooperative π-stacking in triclinic (BNDI-T) and monoclinic (BNDI-M) polymorphs effects unusually large linear thermal expansion coefficients (αa, αb, αc, β) of (452, -16.8, -154, 273) × 10-6 K-1 and (70.1, -44.7, 163, 177) × 10-6 K-1, respectively. BNDI-T exhibits highly reversible thermochromism over a 300-K range, manifest by color changes from orange (ambient temperature) toward red (cryogenic temperatures) or yellow (375 K), with repeated thermal cycling sustained for over at least 2 y.

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APA

Dharmarwardana, M., Otten, B. M., Ghimire, M. M., Arimilli, B. S., Williams, C. M., Boateng, S., … Omary, M. A. (2021). Strong π-stacking causes unusually large anisotropic thermal expansion and thermochromism. Proceedings of the National Academy of Sciences of the United States of America, 118(44). https://doi.org/10.1073/pnas.2106572118

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