Journal
CHEMICAL COMMUNICATIONS
Volume 53, Issue 26, Pages 3781-3784Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7cc00509a
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Funding
- UK Engineering and Physical Sciences Research Council [EP/N022769/1]
- European Molecular Biology Organization
- EPSRC [EP/N022769/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/N022769/1] Funding Source: researchfish
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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.
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