Jump to main content
Jump to site search


Preparation, Crystal Structure and Solution-Mediated Phase Transformation of a Novel Solid-State Form of CL-20

Abstract

2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) acetonitrile solvate, a novel solid-state form of CL-20, was first discovered and characterized by various analytical techniques. The results of single-crystal X-ray diffraction (SCXRD) indicate that it is a channel-type solvate. Intermolecular interactions inside the crystal were investigated to elucidate the assembly behaviors with the assistance of Hirshfeld surface analysis. The solvation profile and solubility data were determined to identify the thermodynamic stability of acetonitrile solvate and form ε. The solution-mediated phase transformation (SMPT) from acetonitrile solvate to form ε in acetonitrile-chloroform mixed solvents was online monitored by attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy and in situ Raman spectroscopy. The results reveal that the nucleation and growth of form ε is the rate-determining step. Meanwhile, the Johnson-Mehl-Avrami (JMA) model was employed to give deeper insights into the transformation kinetics. Furthermore, the effects of solvent composition, solid loading, and agitation rate were examined. This study provides an alternative approach for obtaining desired form ε crystals and lays a foundation for optimizing the crystallization process in the future.

Back to tab navigation

Supplementary files

Publication details

The article was received on 23 Nov 2017, accepted on 10 Feb 2018 and first published on 12 Feb 2018


Article type: Paper
DOI: 10.1039/C7CE02026K
Citation: CrystEngComm, 2018, Accepted Manuscript
  •   Request permissions

    Preparation, Crystal Structure and Solution-Mediated Phase Transformation of a Novel Solid-State Form of CL-20

    B. Pan, L. Dang, Z. Wang, J. Jiang and H. Wei, CrystEngComm, 2018, Accepted Manuscript , DOI: 10.1039/C7CE02026K

Search articles by author

Spotlight

Advertisements