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

Tommaso Salzillo, Andrea Giunchi, Matteo Masino, Natalia Bedoya-Martĺnez, Raffaele G. Della Valle, Aldo Brillante, Alberto Girlando, Elisabetta Venuti

Research output: Contribution to journalArticleResearchpeer-review

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.

Original languageEnglish
Pages (from-to)4869-4873
Number of pages5
JournalCrystal Growth and Design
Volume18
Issue number9
DOIs
Publication statusPublished - 5 Sep 2018

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Polymorphism
magnetic fields
Magnetic fields
ambient temperature
Raman spectroscopy
Raman spectra
density functional theory
low frequencies
Temperature
Density functional theory
Raman scattering
Phase transitions
crystals
X rays
Crystals
x rays
temperature
coronene
Experiments

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Salzillo, T., Giunchi, A., Masino, M., Bedoya-Martĺnez, N., Della Valle, R. G., Brillante, A., ... Venuti, E. (2018). An Alternative Strategy to Polymorph Recognition at Work: The Emblematic Case of Coronene. Crystal Growth and Design, 18(9), 4869-4873. https://doi.org/10.1021/acs.cgd.8b00934

An Alternative Strategy to Polymorph Recognition at Work : The Emblematic Case of Coronene. / Salzillo, Tommaso; Giunchi, Andrea; Masino, Matteo; Bedoya-Martĺnez, Natalia; Della Valle, Raffaele G.; Brillante, Aldo; Girlando, Alberto; Venuti, Elisabetta.

In: Crystal Growth and Design, Vol. 18, No. 9, 05.09.2018, p. 4869-4873.

Research output: Contribution to journalArticleResearchpeer-review

Salzillo, T, Giunchi, A, Masino, M, Bedoya-Martĺnez, N, Della Valle, RG, Brillante, A, Girlando, A & Venuti, E 2018, 'An Alternative Strategy to Polymorph Recognition at Work: The Emblematic Case of Coronene' Crystal Growth and Design, vol. 18, no. 9, pp. 4869-4873. https://doi.org/10.1021/acs.cgd.8b00934
Salzillo T, Giunchi A, Masino M, Bedoya-Martĺnez N, Della Valle RG, Brillante A et al. An Alternative Strategy to Polymorph Recognition at Work: The Emblematic Case of Coronene. Crystal Growth and Design. 2018 Sep 5;18(9):4869-4873. https://doi.org/10.1021/acs.cgd.8b00934
Salzillo, Tommaso ; Giunchi, Andrea ; Masino, Matteo ; Bedoya-Martĺnez, Natalia ; Della Valle, Raffaele G. ; Brillante, Aldo ; Girlando, Alberto ; Venuti, Elisabetta. / An Alternative Strategy to Polymorph Recognition at Work : The Emblematic Case of Coronene. In: Crystal Growth and Design. 2018 ; Vol. 18, No. 9. pp. 4869-4873.
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