Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study
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Published:2022-11-09
Issue:6
Volume:78
Page:868-875
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ISSN:2052-5206
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Container-title:Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
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language:
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Short-container-title:Acta Crystallogr Sect B
Author:
Bujak MaciejORCID,
Olejniczak AnnaORCID,
Podsiadło MarcinORCID
Abstract
At ambient conditions two liquids, bromoethane, C2H5Br (MBE, m.p. 154.6 K) and iodoethane, C2H5I (MIE, m.p. 162.1 K), have been crystallized under both isobaric and isochoric conditions using in situ low-temperature and high-pressure techniques. The single-crystal X-ray diffraction studies, supported by the isothermal compressibility and isobaric differential scanning calorimetry measurements, allowed the monitoring and analysis at low temperature and high pressure of the effects of externally induced changes in MBE and MIE. The monoclinic MBE and MIE crystals are found to be isostructural. They are stable, in the investigated regimes, i.e. down to 100 K/0.1 MPa and up to ∼295 K/3.7 GPa, without undergoing any symmetry or phase change. Both the contraction and compression is mainly noted for the intermolecular separation distances. The Hirshfeld surface analysis of intermolecular contacts clearly shows the nature of occurrence and hierarchy of interactions pointing out the role played by Br/I...Br/I contacts, in particular at ambient temperature and high-pressure conditions. The preferences for the formation of intermolecular contacts in MIE are more pronounced and do not require such extreme conditions as in the case of MBE. It is notable that the Br/I...Br/I and Br/I...H contacts could be basically classified as type-I interactions.
Funder
National Science Centre, Poland
Publisher
International Union of Crystallography (IUCr)
Subject
Materials Chemistry,Metals and Alloys,Atomic and Molecular Physics, and Optics,Electronic, Optical and Magnetic Materials