Crystals | |
A Comparative Theoretical Study of Picric Acid and Its Cocrystals | |
Peng-Yuan Chen2  Lin Zhang1  Shun-Guan Zhu2  Guang-Bin Cheng2  | |
[1] School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China; | |
关键词: picric acid; cocrystal; DFT; hydrogen bonding; π-π stacking; | |
DOI : 10.3390/cryst5030346 | |
来源: mdpi | |
【 摘 要 】
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.
【 授权许可】
CC BY
© 2015 by the authors; licensee MDPI, Basel, Switzerland.
【 预 览 】
Files | Size | Format | View |
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RO202003190006918ZK.pdf | 1015KB | download |