Jump to main content
Jump to site search

Issue 3, 2018
Previous Article Next Article

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

Author affiliations

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 –CN⋯H–O– hydrogen bond length along the a and b axes of the crystal. In turn, the so-calculated –CN⋯H–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 XRD measurements was obtained. This proof-of-principle opens interesting perspectives about the possible development of a rapid, low cost and industry-friendly assessment of the thermal expansion properties of organic semiconducting single crystals (OSSCs) involving hydrogen bonds.

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

Back to tab navigation

Supplementary files

Publication details

The article was received on 01 Aug 2017, accepted on 11 Dec 2017 and first published on 11 Dec 2017


Article type: Paper
DOI: 10.1039/C7CP05209J
Citation: Phys. Chem. Chem. Phys., 2018,20, 1984-1992
  •   Request permissions

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

    J. Mohanraj, E. Capria, L. Benevoli, A. Perucchi, N. Demitri and A. Fraleoni-Morgera, Phys. Chem. Chem. Phys., 2018, 20, 1984
    DOI: 10.1039/C7CP05209J

Search articles by author

Spotlight

Advertisements