Co-crystals of ethenzamide with 2-nitrobenzoic acid - Conformational analysis,MD simulations and DFT investigations

In crystal engineering and pharmaceutical chemistry, co-crystals have a wide range of applications. Ethenzamide (EA) is found to form co-crystal with 2-nitrobenzoic acid (NBA). Geometry properties like stability energy, charge distribution, bond length, electronic properties and thermodynamic characteristics have been analyzed. The C–H?O hydrogen bond involves C–H of EA and oxygen of NBA. Configuration with the angle, N3–C4–C5–C6 gives the lowest energy conformation. Partition coefficient value suggests that EA-NBA has pharmaceutics behavior. RMSD values show the simulation's relative stability and the complexes, remained stable throughout.