Thermal expansion properties of organic crystals: a CSD study.
Autor: | van der Lee A; Institut Européen des Membranes, IEM - UMR 5635, ENSCM, CNRS, Université de Montpellier Montpellier France arie.van-der-lee@umontpellier.fr., Dumitrescu DG; Independent researcher Via D. Bramante Trieste Italy. |
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Jazyk: | angličtina |
Zdroj: | Chemical science [Chem Sci] 2021 May 03; Vol. 12 (24), pp. 8537-8547. Date of Electronic Publication: 2021 May 03. |
DOI: | 10.1039/d1sc01076j |
Abstrakt: | The thermal expansion properties of crystalline organic compounds are investigated by data mining of the Cambridge Structural Database (CSD). The mean volumetric thermal expansion coefficient is 168.8 × 10 -6 K -1 and the mean uniaxial thermal expansion coefficient is 71.4 × 10 -6 K -1 , based on 745 and 1129 different observations, respectively. Normal and anomalous coefficients can be identified using these values and the associated standard deviations. The anisotropy of the thermal expansion is also evaluated and found to have a very broad distribution. 4719 different structures, comprising 4093 different molecular compounds and 626 additional polymorphs have been analyzed on their thermal expansion properties. Approximately 34% of these structures may have at least one orthogonal axis with negative thermal expansion, much more than generally believed. Moreover 127 structures have been identified which could have negative volumetric thermal expansion. Experimental validation using a robust protocol with data collected at more than 2 different temperatures is required to validate these cases. Competing Interests: There are no conflicts to declare. (This journal is © The Royal Society of Chemistry.) |
Databáze: | MEDLINE |
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