Density functional theory study of structural, vibrational, and thermodynamic properties of crystalline 2,4-dinitrophenol, 2,4-dinitroresorcinol, and 4,6-dinitroresorcinol

The electronic structure, vibrational properties, and thermodynamic properties of crystalline 2,4-dinitrophenol, 2,4-dinitroresorcinol, and 4,6-dinitroresorcinol have been comparatively studied using density functional theory in the local density approximation. An analysis of electronic structure shows that there is good electronic delocalization in the three solids. The motions of the NO2 groups in the three solids are diffusely distributed. The calculated thermodynamic properties show that the decomposition reactions of the three solids are thermodynamically favorable under high temperature; moreover, 2,4-dinitrophenol has higher possibility to decompose than 2,4- and 4,6-dinitroresorcinol.