Author Correction: Mechanochromism induced through the interplay between excimer reaction and excited state intramolecular proton transfer

Wei, Yu‐Chen; Zhang, Zhiyun; Chen, Yi‐An; Wu, Cheng‐Ham; Liu, Zong‐Ying; Ho, Ssu-Yu; Liu, Jiun-Chi; Lin, Jia‐An; Chou, Pi‐Tai

doi:10.1038/s42004-019-0119-2

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“…The figure shows the blue hue located at the crystal surface and the green emission in the crystal kernel, which are clearly affirmed by the corresponding emission spectra maximized at 450 and 525 nm, respectively (Figure S4b). The result signifies the surface-to-kernel effect, in which surface energy interrupts the molecular packing, rendering a lack of alignment or defects on the crystal surface …”

Section: Resultsmentioning

confidence: 99%

“…The detailed synthesis has been elaborated in our previous works. 53 Single crystals were obtained by slow evaporation of the solvent from the dichloromethane/hexane mixture solutions at room temperature. The detailed information of the crystal structure is listed in Table S1.…”

Section: Preparation Of Crystal Samples and Structuralmentioning

confidence: 99%

“…The result signifies the surface-tokernel effect, in which surface energy interrupts the molecular packing, rendering a lack of alignment or defects on the crystal surface. 53 To identify the exciton delocalization by experiments, the temperature-dependent emission spectra of m-MTTM crystals are recorded, ranging from 140 to 200 K (Figure 3d). In this…”

Section: Table 1 Coulomb Exciton Couplings Along Differentmentioning

confidence: 99%

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Through-Space Exciton Delocalization in Segregated HJ-Crystalline Molecular Aggregates

Wei

Shen

et al. 2021

J. Phys. Chem. A

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Exciton delocalization relates to many important photophysical processes such as excitation energy transfer, charge separation, and singlet fission. Here, we analyze the exciton delocalization through the photophysical measurements of the molecular crystal 2,2′-(thiazolo [5,4-d]thiazole-2,5-diyl)bis(4-methylphenol) (m-MTTM), which is the segregated HJ-aggregate confirmed by the calculation of exciton coupling along each direction in the crystal structure. Linearly polarized steady-state absorption spectroscopy verifies that the red-shifted optical transition majorly arises from the aggregates unparalleled to the a-axis. In addition, the temperature-dependent emission spectra show the increase of 0−0 versus 0−1 vibronic emission ratio as the temperature decreases with the coherence number equaling 2.2−1.0 at 140−200 K, which is the characteristic behavior of J-aggregates. To elaborate these observations, we carry out the simulation with the Holstein-type Hamiltonian considering short-range chargetransfer-mediated couplings (perturbative regime) under the two-particle approximation, showing that the 3 × 3 laminar-like aggregates in the ac-plane and the 3 × 3 × 2 three-dimensional aggregates fit well with the emission spectrum at 140 K. In the 3 × 3 aggregates, the coherence function in the ac-plane shows the in-phase correlation along (1,0,−1), elucidating how J-aggregates form in segregated HJ-aggregates with dominant positive coupling. Under the strong intralayer out-of-phase correlation, the 3 × 3 × 2 aggregates demonstrate that the vibronic coupling has a great impact on the interlayer correlation. Furthermore, the coherence function along (0,1/2,−1/2) and (−1,1/2,−1/2) exhibits the thermal-activated phase flipping. These discoveries pave the ways for further manipulations of exciton delocalization in three-dimensional molecular solids.

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Section: Resultsmentioning

confidence: 99%

Section: Preparation Of Crystal Samples and Structuralmentioning

confidence: 99%

Section: Table 1 Coulomb Exciton Couplings Along Differentmentioning

confidence: 99%

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