Work

Tracking anharmonic oscillations in the structure of β-1,3-diacetylpyrene

Year: 2024

Type: article

Abstract: A recently discovered β polymorph of 1,3-diacetylpyrene has turned out to be a prominent negative thermal expansion material, with a linear thermal expansion coefficient of −199 (6) MK −1 at room temperature. Its unique properties can be linked to anharmonic oscillations in the crystal structure that can be attributed to several weak C—H...O interactions. The onset and development of anharmonic effects have been successfully tracked over a wide (90–390 K) temperature range using single-crystal X-ray diffraction. Experimental data of sufficient quality combined with Hirshfeld atom refinement of the crystal structures enabled a quantitative analysis of elusive anharmonic effects within the Gram–Charlier formalism. This example highlights that quantum crystallography tools can and should be applied in structural analysis even for data collected at high temperatures as well as of standard (∼0.8 Å) resolution.

Source: IUCrJ

DOI: 10.1107/s2052252524010443

Authors: A. Zwolenik, A. Makal

Institution: University of Warsaw

Language: English

Topic: Thermal Expansion and Ionic Conductivity

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $2,200

Funder: Narodowe Centrum Nauki