Visualizing changes of molecular conformation in the solid-state by a common structural determination technique: single crystal X-ray diffraction

Jun Zhang; Haoke Zhang; Junkai Liu; Jacky Wing Yip Lam; Ben Zhong Tang

doi:10.1039/D0QM00754D

Visualizing changes of molecular conformation in the solid-state by a common structural determination technique: single crystal X-ray diffraction†

Jun Zhang,

‡^abc Haoke Zhang,

‡^abd Junkai Liu,‡^ab Jacky Wing Yip Lam^ab and Ben Zhong Tang

*^abdef

Author affiliations

* Corresponding authors

^a Department of Chemistry, Hong Kong Branch of Chinese National Engineering Research Center for Tissue Restoration and Reconstruction and Institute for Advanced Study, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong, People's Republic of China
E-mail: tangbenz@ust.hk

^b HKUST-Shenzhen Research Institute, No. 9 Yuexing 1st Rd, South Area, Hi-tech Park, Nanshan, Shenzhen 518057, China

^c School of Materials and Chemical Engineering, Anhui Jianzhu University, Hefei 230601, People's Republic of China

^d Department of Polymer Science and Engineering, Zhejiang University, Hangzhou 310027, China

^e Center for Aggregation-Induced Emission, State Key Laboratory of Luminescent Materials and Devices, SCUT-HKUST Joint Research Institute, South China University of Technology, Tianhe Qu, Guangzhou 510640, China

^f AIE Institute, Guangzhou Development District, Huangpu, Guangzhou 510530, China

Abstract

Changes of molecular conformation in the solid state play a vital role in many advanced technologies. Single-crystal X-ray diffraction (XRD), serving as a common structural determination technique, has been widely used to perform structural analysis. In this work, variable-temperature XRD characterization has been utilized to “see” the static conformational change (SCC) and dynamic trajectory (DT) of tetraphenylethylene (TPE) in the solid state, which exhibits an aggregation-induced emission (AIE) effect. Five kinds of motions, stretching, torsion, twisting, rocking, and wagging, are observed and analyzed. In terms of the SCC, the middle double bond in TPE becomes short and twisted and the peripheral phenyl rings as a whole tend to be more twisted with increase of the testing temperature (150 to 298 K). For the DT, phenyl-ring rocking and wagging are found to be more and more vigorous along with the increase of temperature, which is closely related to the synchronously decreased luminescent intensity. This work affords direct structural evidence for the AIE mechanism of restriction of intramolecular motions and provides a new platform to investigate the photophysical processes.

$Graphical abstract: Visualizing changes of molecular conformation in the solid-state by a common structural determination technique: single crystal X-ray diffraction$

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Article information

DOI: https://doi.org/10.1039/D0QM00754D
Article type: Research Article
Submitted: 27 Sep 2020
Accepted: 02 Oct 2020
First published: 05 Oct 2020

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Mater. Chem. Front., 2021,5, 341-346

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Visualizing changes of molecular conformation in the solid-state by a common structural determination technique: single crystal X-ray diffraction

J. Zhang, H. Zhang, J. Liu, J. W. Y. Lam and B. Z. Tang, Mater. Chem. Front., 2021, 5, 341 DOI: 10.1039/D0QM00754D

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Visualizing changes of molecular conformation in the solid-state by a common structural determination technique: single crystal X-ray diffraction†

Abstract

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Visualizing changes of molecular conformation in the solid-state by a common structural determination technique: single crystal X-ray diffraction

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