Cocrystal structure, thermal behavior, and DFT calculations between FOX–7 and 1,10–Phenanthroline

• DOI: 10.1016/j.molstruc.2018.06.090
• Publication Date: 2018-06-26T15:20:49Z
• Authors: Keyao Li; Xiangwen Ren; Shuqin Fu; Jiaping Zhu
• Keywords: Cocrystal; Monoclinic crystal system; HOMO/LUMO; Phenanthroline

Abstract Cocrystal of FOX–7 (1,1-diamino-2,2-dinitroethene) and Phen (1,10-Phenanthroline) has been synthesized and characterized by X–ray crystallography. The single crystal results show that FOX–7 and its cocrystal were crystallized in the monoclinic space groups P21/n and P21/c, respectively. Thermal stability of FOX–7 and FOX–7·Phen were studied by DSC, the first exothermic peak temperatures (TP) of FOX–7 and FOX–7·Phen occurs at 223.2 and 232.7 °C, respectively; indicating that FOX–7·Phen is more stable than FOX–7. Thermokinetic parameters such as the activation energy Ea and pre-exponential factor A were 321.4 kJ mol−1 and 1.166 × 1033 s−1, respectively. DFT studies including geometry optimization, HOMO-LUMO analysis, Mulliken charge and UV–visible spectral data were also calculated by DFT-B3LYP/6-31 + G** level.