Synthesis, crystal structure, density functional theory, and vibration analysis of 4-nitro-N-[(4-nitrophenyl) methyl]-N-phenylbenzenemethanamine

Abstract

In this study, N, N-dibenzylaniline, an essential intermediate with broad significance in organic syntheses organic synthesis, was synthesized and characterized based on its spectrum. The single-crystal structure of the compound was confirmed using X-ray. The crystal structure of the compound, as calculated and optimized by DFT, was consistent with the crystal structure obtained by X-ray single-crystal diffraction. The functional groups of the compound were analyzed using vibrational analysis. Molecular docking analysis revealed the potential pharmacological effects of the compound. The molecular electrostatic potential and frontier molecular orbitals of the compound were studied, and its physical and chemical properties were revealed.