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Royal Society of Chemistry, CrystEngComm, 47(16), p. 10780-10790

DOI: 10.1039/c4ce01730g

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Effect of high pressure on the crystal structure and charge transport properties of the (2-fluoro-3-pyridyl)(4-iodophenyl)borinic 8-oxyquinolinate complex

This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

The crystal and molecular structure of (2-fluoro-3-pyridyl)(4-iodophenyl)borinic 8-oxyquinolinate has been determined at room temperature at pressures ranging from ambient to 4.9 GPa in approximately 1 GPa steps. The crystal structure symmetry is conserved during the compression while the a, b and c unit-cell dimensions were compressed by 7.5%, 8.0% and 6.9%, respectively. The crystal cell volume decreased by 19.4%. The analysis of the compression of the crystal was supported by computational results obtained with PASCAL code. They proved that the crystal compression proceed almost isotropically. A combination of Hirshfeld surface analysis and PIXEL calculations indicated the formation of multiple new contacts involving Fluorine...Fluorine and Iodine...π-density. Energies of interactions calculated for the observed motifs present in the crystal were rationalized on the basis of contacts observed for these motifs. Further analysis based on the Marcus model was performed to trace the possible changes in the charge transport properties of the crystal. The analysis showed that electron and hole transport properties are not affected in the same way by the compression. However, hydrostatic pressure did not affect which charge transport (electron or hole) is the dominating one for this material.