Crystal Structure Characterization, Interaction Energy Analysis and DFT Studies of 3-(4-Chlorophenyl)-N-phenylquinoxalin-2-amine

The title compound is synthesized, and characterized by spectroscopic and XRD methods. The compound crystallizes in the orthorhombic crystal system with the space group P2₁2₁2₁. The structure exhibits C–H⋯N intermolecular interaction and π⋯π interactions. Hirshfeld surface analysis was performed to determine the individual contributions of intermolecular contacts to the crystal packing. The structural and electronic properties of the molecule were investigated by density functional theory method with B3LYP hybrid functional. Intramolecular interactions involved in the crystal structure was analyzed through topological atom-in-molecules analysis and noncovalent interactions method. Molecular electrostatic potential surface shows the chemical reactive regions around the nitrogen and hydrogen atoms.

The article presents the characterization of synthesized compound by single crystal X-ray diffraction method. Atom-in-molecules analysis and noncovalent interactions Intramolecular interactions involved in the crystal structure were analyzed by DFT method.