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Abstract
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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.
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