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Issue 32, 2014
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Anomalous compression of a weakly CH⋯O bonded nonlinear optical molecular crystal

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Abstract

The organic nonlinear optical crystal, 3-methyl-4-nitropyridine N-oxide (POM), exhibits a negative-linear-compressibility (NLC) region as well as exceptionally large positive thermal expansion. High-pressure single crystal X-ray diffraction measurements have revealed an anomalous reversal of NLC at 0.12 GPa, induced by the collapse of the CH⋯O bonded supramolecular framework and subtle rotations of the nitro group. The initial compression of the weak supramolecular network in the molecular POM crystal is analogous to the hydrostatic responses of the framework crystals with much stronger cohesion forces. Density functional theory (DFT) calculations show that both the subtle conformational distortions and the crystal compression modify the second-harmonic generation (SHG) efficiency of POM.

Graphical abstract: Anomalous compression of a weakly CH⋯O bonded nonlinear optical molecular crystal

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Publication details

The article was received on 31 Mar 2014, accepted on 16 Jun 2014 and first published on 19 Jun 2014


Article type: Communication
DOI: 10.1039/C4TC00654B
Citation: J. Mater. Chem. C, 2014,2, 6471-6476
  • Open access: Creative Commons BY-NC license
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    Anomalous compression of a weakly CH⋯O bonded nonlinear optical molecular crystal

    W. Cai, J. He, W. Li and A. Katrusiak, J. Mater. Chem. C, 2014, 2, 6471
    DOI: 10.1039/C4TC00654B

    This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material and it is not used for commercial purposes.

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