3 years ago

Direct and Inverse Relations between Temperature and Pressure Effects in Crystals: A Case Study on o-Xylene

Direct and Inverse Relations between Temperature and Pressure Effects in Crystals: A Case Study on o-Xylene
Andrzej Katrusiak, Jędrzej Marciniak
The isothermal compression and isobaric expansion of crystalline o-xylene (1,2-dimethylbenzene) are inconsistent with the rule of reverse relationship between effects of pressure and temperature attributed to most crystals in general. On isobaric cooling at ambient pressure, the o-xylene crystal shrinks, with the strongest contraction of the unit-cell dimensions a and c, while during isothermal compression at ambient temperature these are the least compressed directions. This direct relationship (as opposed to the “inverse relationship” rule) between the compression and expansion of o-xylene has been associated with weak directional CH···π interactions arranging the molecules into a two-dimensional framework and with its distinct mechanisms of distortions occurring at high pressure and low temperature. Single crystals of o-xylene were grown in situ in isochoric and isothermal conditions in a diamond-anvil cell and their structure determined by X-ray diffraction.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b03543

DOI: 10.1021/acs.jpcc.7b03543

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