We show that the development of highly accurate density functional theory calculations coupled to low-frequency Raman spectroscopy constitutes a valid method for polymorph characterization alternative/complementary to X-ray. The method is applied here to the temperature-induced, first-order phase transition of coronene, known for a long time, but has remained structurally uncharacterized due to crystal breaking during the process. The astonishing fidelity of the Raman calculated spectra to the experiments allows us to unambiguously identify the low-temperature phase with the β-coronene polymorph, recently reported as new and obtained in the presence of a magnetic field. We also suggest that additional measurements are needed to confirm that a magnetic field can actually drive the growth of a β-polymorph surviving indefinitely at ambient temperature.

An Alternative Strategy to Polymorph Recognition at Work: The Emblematic Case of Coronene / Salzillo, T.; Giunchi, A.; Masino, M.; Bedoya-Martĺnez, N.; Della, Valle; Brillante, R. G.; Girlando, A.; Venuti, A.. - In: CRYSTAL GROWTH & DESIGN. - ISSN 1528-7483. - 18:9(2018), pp. 4869-4873. [10.1021/acs.cgd.8b00934]

An Alternative Strategy to Polymorph Recognition at Work: The Emblematic Case of Coronene

Masino M.;A. Girlando;
2018

Abstract

We show that the development of highly accurate density functional theory calculations coupled to low-frequency Raman spectroscopy constitutes a valid method for polymorph characterization alternative/complementary to X-ray. The method is applied here to the temperature-induced, first-order phase transition of coronene, known for a long time, but has remained structurally uncharacterized due to crystal breaking during the process. The astonishing fidelity of the Raman calculated spectra to the experiments allows us to unambiguously identify the low-temperature phase with the β-coronene polymorph, recently reported as new and obtained in the presence of a magnetic field. We also suggest that additional measurements are needed to confirm that a magnetic field can actually drive the growth of a β-polymorph surviving indefinitely at ambient temperature.
An Alternative Strategy to Polymorph Recognition at Work: The Emblematic Case of Coronene / Salzillo, T.; Giunchi, A.; Masino, M.; Bedoya-Martĺnez, N.; Della, Valle; Brillante, R. G.; Girlando, A.; Venuti, A.. - In: CRYSTAL GROWTH & DESIGN. - ISSN 1528-7483. - 18:9(2018), pp. 4869-4873. [10.1021/acs.cgd.8b00934]
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11381/2851355
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