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Crystals 2015, 5(3), 346-354;

A Comparative Theoretical Study of Picric Acid and Its Cocrystals

School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China
Author to whom correspondence should be addressed.
Academic Editor: Thomas M. Klapötke
Received: 15 July 2015 / Revised: 14 August 2015 / Accepted: 20 August 2015 / Published: 1 September 2015
(This article belongs to the Special Issue Energetic Materials)
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A novel cocrystal of picric acid/acetophenone was prepared by solvent evaporation method and the crystal structure was characterized by single crystal X-ray diffraction. Analysis of the crystal structure shows that the hydrogen bonding, van der Waals and π-π stacking are the main driving forces for the cocrystal formation. Density functional theory (DFT) calculation was performed to better understand the formation mechanism and properties of the cocrystal. The results suggest that π-π stacking is more important than hydrogen bonding considering their interaction energies. Furthermore, Mulliken charge analysis shows picric acid becomes less sensitive after cocrystallization with other compounds because of the electron transfer. View Full-Text
Keywords: picric acid; cocrystal; DFT; hydrogen bonding; π-π stacking picric acid; cocrystal; DFT; hydrogen bonding; π-π stacking

Figure 1

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Chen, P.-Y.; Zhang, L.; Zhu, S.-G.; Cheng, G.-B. A Comparative Theoretical Study of Picric Acid and Its Cocrystals. Crystals 2015, 5, 346-354.

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