Fig. 2: Crystal structure evolution upon compression and decompression. | Nature Communications

Fig. 2: Crystal structure evolution upon compression and decompression.

From: Brightening triplet excitons enable high-performance white-light emission in organic small molecules via integrating n–π*/π–π* transitions

Fig. 2

a IR spectra of IPA in the region of C=O stretching vibrational mode ν (C=O) at ambient conditions and after pressure was released from 20.0 GPa. b Molecular packing along the b-axis (left). The schematic diagram of the parallel misalignment angle (σ) of IPA (right). c The compression rate of three lattice constants (a, b, c) at different pressures. d Time-of-flight (TOF) neutron diffraction patterns of IPA-d6. The TOF neutron diffraction patterns of the pristine (blue line) and recovered (magenta line) samples were collected at BL11 PLANET in the MLF at J-PARC. The asterisks indicate the peaks of the Pb marker. The neutron diffraction patterns of the pristine (green line) and recovered (orange line) samples were collected at the High-pressure neutron diffractometer (Fenghuang) at the CMRR neutron science platform. e Pressure-dependent hydrogen-bond distances D17···O9 (d1) and D21···O5 (d2) evolution of IPA. f Pressure-dependent σ evolution of IPA. The d1, d2, and σ of IPA-d6 were determined by Rietveld refinement of neutron diffraction patterns. The error bars in (e) and (f) represent the standard error in the Rietveld refinement.

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