XRD- and infrared-probed anisotropic thermal expansion properties of an organic semiconducting single crystal

Physical Chemistry Chemical Physics : PCCP
J MohanrajA Fraleoni-Morgera

Abstract

The anisotropic thermal expansion properties of an organic semiconducting single crystal constituted by 4-hydroxycyanobenzene (4HCB) have been probed by XRD in the range 120-300 K. The anisotropic thermal expansion coefficients for the three crystallographic axes and for the crystal volume have been determined. A careful analysis of the crystal structure revealed that the two different H-bonds stemming from the two independent, differently oriented 4HCB molecules composing the unit cell have different rearrangement patterns upon temperature variations, in terms of both bond length and bond angle. Linearly Polarized Mid InfraRed (LP-MIR) measurements carried out in the same temperature range, focused on the O-H bond spectral region, confirm this finding. The same LP-MIR measurements, on the basis of a semi-empirical relation and of geometrical considerations and assumptions, allowed calculation of the -CNH-O- hydrogen bond length along the a and b axes of the crystal. In turn, the so-calculated -CNH-O- bond lengths were used to derive the thermal expansion coefficients along the corresponding crystal axes, as well as the volumetric one, using just the LP-MIR data. Reasonable to good agreement with the same values obtained from X...Continue Reading

References

Jan 26, 2002·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Henryk T FlakusPeter G Jones
Dec 20, 2002·Angewandte Chemie·Henrik BirkedalPhilip Pattison
Dec 20, 2002·Angewandte Chemie·Thomas Steiner
Dec 2, 2004·Acta Crystallographica. Section D, Biological Crystallography·Paul Emsley, Kevin Cowtan
Dec 22, 2005·Acta Crystallographica. Section D, Biological Crystallography·Philip Evans
Jan 21, 2006·The Journal of Chemical Physics·Paul BlaiseOlivier Henri-Rousseau
Jul 29, 2009·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Nicolas G MartinelliJérôme Cornil
Feb 4, 2010·Acta Crystallographica. Section D, Biological Crystallography·Wolfgang Kabsch
Sep 28, 2010·Journal of the American Chemical Society·Roel S Sánchez-CarreraJean-Luc Brédas
Apr 5, 2011·Acta Crystallographica. Section D, Biological Crystallography·Martyn D WinnKeith S Wilson
Apr 8, 2011·The Journal of Physical Chemistry. a·Henryk T FlakusJoachim Kusz
Mar 28, 2012·Advanced Materials·Beatrice FraboniAlessandro Fraleoni-Morgera
Jul 9, 2013·The Journal of Physical Chemistry. a·E CapriaA Fraleoni-Morgera
Dec 9, 2014·Faraday Discussions·Beatrice FraboniAlessandro Fraleoni-Morgera
Jan 9, 2015·Acta Crystallographica. Section C, Structural Chemistry·George M Sheldrick

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Citations

May 10, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Ines E Collings, Michael Hanfland
Jul 6, 2021·Chemical Science·Arie van der Lee, Dan G Dumitrescu

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Methods Mentioned

BETA
X-ray
chips

Software Mentioned

XDS
2012
SHELXL
CCDC Mercury

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