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Issue 26, 2017
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Intermolecular anharmonicity in molecular crystals: interplay between experimental low-frequency dynamics and quantum quasi-harmonic simulations of solid purine

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Abstract

The intermolecular anharmonic potential of crystalline purine is probed by means of temperature-dependent terahertz time-domain spectroscopy, low-frequency Raman scattering, X-ray diffraction, and ab initio quasi-harmonic quantum-chemical simulations. As temperature increases, anharmonicity in the intermolecular interactions results in strongly anisotropic thermal expansion – with a negative thermal expansion along the b crystallographic axis – yielding corresponding bulk structural modifications. The observed thermally-induced shifts of most vibrational bands in the terahertz region of the spectra are shown to arise from volume-dependent thermal changes of the hydrogen-bond pattern along the a and b crystallographic axes.

Graphical abstract: Intermolecular anharmonicity in molecular crystals: interplay between experimental low-frequency dynamics and quantum quasi-harmonic simulations of solid purine

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Publication details

The article was received on 19 Jan 2017, accepted on 09 Mar 2017 and first published on 09 Mar 2017


Article type: Communication
DOI: 10.1039/C7CC00509A
Citation: Chem. Commun., 2017,53, 3781-3784
  • Open access: Creative Commons BY license
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    Intermolecular anharmonicity in molecular crystals: interplay between experimental low-frequency dynamics and quantum quasi-harmonic simulations of solid purine

    M. T. Ruggiero, J. A. Zeitler and A. Erba, Chem. Commun., 2017, 53, 3781
    DOI: 10.1039/C7CC00509A

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