In the development of crystal engineering and supramolecular chemistry, cocrystallization has been used as a way to develop novel explosives with tailored properties. We present a novel cocrystal solvate composed of 2,4,6-trinitrotoluene (TNT) and aniline that exhibits unique physicochemical and explosive properties. X-ray diffraction studies reveal the crystallographic structure to contain TNT and aniline in a 1:1 molecular ratio. The crystals themselves exhibit a vibrant, ruby red color that likely results due to a charge-transfer interaction between the overlapping π-orbitals of the aromatic rings. The most notable evidence for a charge-transfer complex is the appearance of a broad absorbance peak in the visible region which is not present in the spectrum of either pure component. Comparisons of the cocrystal solvate to that of pure TNT are conducted to determine thermodynamic and kinetic parameters using both experimental and theoretical techniques. Lastly, the desolvation of aniline from the cocrystal solvate was also investigated using both in situ powder X-ray diffraction and atomic force microscopy measurements to monitor changes in the crystal structure and surface topography, respectively.
Fondren, Nadia S., et al. "Study of Physicochemical and Explosive Properties of a 2,4,6-Trinitrotoluene/Aniline Cocrystal Solvate." Crystal Growth and Design, vol. 20, no. 1, Dec. 2019. https://doi.org/10.1021/acs.cgd.9b00779
Fondren, Nadia S., Fondren, Zachary T., Unruh, Daniel K., Maiti, Amitesh, Cozzolino, Anthony, Lee, Yong Joon, Hope-Weeks, Louisa, & Weeks, Brandon L. (2019). Study of Physicochemical and Explosive Properties of a 2,4,6-Trinitrotoluene/Aniline Cocrystal Solvate. Crystal Growth and Design, 20(1). https://doi.org/10.1021/acs.cgd.9b00779
Fondren, Nadia S., Fondren, Zachary T., Unruh, Daniel K., et al., "Study of Physicochemical and Explosive Properties of a 2,4,6-Trinitrotoluene/Aniline Cocrystal Solvate," Crystal Growth and Design 20, no. 1 (2019), https://doi.org/10.1021/acs.cgd.9b00779
@article{osti_1592023,
author = {Fondren, Nadia S. and Fondren, Zachary T. and Unruh, Daniel K. and Maiti, Amitesh and Cozzolino, Anthony and Lee, Yong Joon and Hope-Weeks, Louisa and Weeks, Brandon L.},
title = {Study of Physicochemical and Explosive Properties of a 2,4,6-Trinitrotoluene/Aniline Cocrystal Solvate},
annote = {In the development of crystal engineering and supramolecular chemistry, cocrystallization has been used as a way to develop novel explosives with tailored properties. We present a novel cocrystal solvate composed of 2,4,6-trinitrotoluene (TNT) and aniline that exhibits unique physicochemical and explosive properties. X-ray diffraction studies reveal the crystallographic structure to contain TNT and aniline in a 1:1 molecular ratio. The crystals themselves exhibit a vibrant, ruby red color that likely results due to a charge-transfer interaction between the overlapping π-orbitals of the aromatic rings. The most notable evidence for a charge-transfer complex is the appearance of a broad absorbance peak in the visible region which is not present in the spectrum of either pure component. Comparisons of the cocrystal solvate to that of pure TNT are conducted to determine thermodynamic and kinetic parameters using both experimental and theoretical techniques. Lastly, the desolvation of aniline from the cocrystal solvate was also investigated using both in situ powder X-ray diffraction and atomic force microscopy measurements to monitor changes in the crystal structure and surface topography, respectively.},
doi = {10.1021/acs.cgd.9b00779},
url = {https://www.osti.gov/biblio/1592023},
journal = {Crystal Growth and Design},
issn = {ISSN 1528-7483},
number = {1},
volume = {20},
place = {United States},
publisher = {American Chemical Society},
year = {2019},
month = {12}}
SHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, AIP Conference Proceedingshttps://doi.org/10.1063/1.2263373