A Comparative Theoretical Study of Picric Acid and Its Cocrystals

Crystals

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.