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We have measured the X-ray diffraction data of toluene liquid at several temperatures between 300 K and 180 K and those of glasses prepared by liquid-quenching (LQ) and vapor-deposition (VD) at 3 K. The VD glasses annealed at 90 K and 112 K were also measured at 3 K. Throughout the measurements, we used a custom-made cryostat for VD experiments and a high energy X-ray diffractometer at BL04B2, SPring-8. The structure factor S(Q) of each state was successfully fitted with potential fitting with molecular dynamics simulation and reverse Monte Carlo methods. Interestingly, in both liquid and glassy states, the most preferred intermolecular structure is not parallel one, which is the most stable dimer in vacuo, but the T-shaped one in which two hydrogen atoms of a benzene ring are pointing toward a benzene ring of a neighboring molecule. The abundance of the T-shape and side-by-side structures increase with a decrease of temperature and annealing of the VD glass. As one possibility, we propose that the T-shape structure can be constructing elements of cooperatively rearranging region (CRR) which is conceived in Adam-Gibbs theory.

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  This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Yuansheng Zhao, Masami Nirei, Yuki Mizuno, Koji Ohara, Shinji Kohara, Osamu Yamamuro; Synchrotron x-ray diffraction study of liquid and glassy toluene. J. Chem. Phys. 7 June 2026; 164 (21): 214501 and may be found at https://doi.org/10.1063/5.0331267.

Keyword: glass, liquid, structure, X-ray diffraction, toluene

Date published: 2026-06-07

Publisher: AIP Publishing

Journal:

• JOURNAL OF CHEMICAL PHYSICS (ISSN: 00219606) vol. 164 issue. 21 214501

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Manuscript type: Author's version (Accepted manuscript)

MDR DOI: https://doi.org/10.48505/nims.6322

First published URL: https://doi.org/10.1063/5.0331267

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Updated at: 2026-06-03 10:24:52 +0900

Published on MDR: 2026-06-03 12:54:02 +0900