Fig. 5: Theoretical analysis of p-TBPM, m-TBPM, and o-TBPM. | Nature Communications

Fig. 5: Theoretical analysis of p-TBPM, m-TBPM, and o-TBPM.

From: Narrowband clusteroluminescence with 100% quantum yield enabled by through-space conjugation of asymmetric conformation

Fig. 5: Theoretical analysis of p-TBPM, m-TBPM, and o-TBPM.

a–c Hirshfeld surfaces (mapped over dnorm) and decomposed fingerprint plots of intermolecular C-C interaction of (a) p-TBPM, (b) m-TBPM, and (c) o-TBPM crystals. The full fingerprints appeared as gray shadows underneath decomposed plots, and intermolecular C···C interaction was shown as the blue shadow. PC···C = proportion of intermolecular C···C interactions to total intermolecular interactions. d, e Plots of reorganization energy vs normal mode wavenumber of (d) p-TBPM, (e) m-TBPM, and (f) o-TBPM in the gas phase. g–i Hole–electron analysis and transferred electrons of paired fragments of (g) p-TBPM, (h) m-TBPM, and (i) o-TBPM calculated at the M06-2X-D3/6-31 G (d, p) level, Gaussian 16.

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