Computational prediction and experimental confirmation of Solid Solution formation from different nitrobenzoic acid derivatives and their isomers

Recrystallization from ethanol of mixtures of various substituted nitrobenzoic acid derivatives and their isomers, and as a result preparation of ansolvated crystalline phases, in order to ensure that solid solutions can form between them. Crystalline phases that were obtained during the work were identified using X-ray powder diffraction and thermal analysis methods, in addition using the resulting nuclear magnetic resonance spectrum, obtained information about the ratio of mixtures of various nitrobenzoic acid derivatives and their isomers in crystallization products. Further, using quantum chemical calculations, the structural analysis of crystal structures, molecular properties, interaction strength – including Hirschfield surface 2D fingerprint graphs and electrostatic potential maps, in addition, the crystalline lattice parameters of the obtained solid solutions were determined, and also energetic aspects – intermolecular interaction and crystal lattice energy, are studied and described, for possibility to predict formation of solid solution of the studied compounds.