Synthesis, molecular structure and computational study of (Z)-2-((E)-4-nitrobenzylidene)hydrazone)-1,2-diphenylethan-1-one

•The new azomethine compound bearing benzilmonohydrazone was synthesized and fully characterized.•The molecular structure of the azomethine compound was determined by single crystal X-ray diffraction study.•The obtained experimental results were confirmed by theoretical calculations.•The vibrational modes are assigned on the basis of the total energy distribution (TED).

A new benzilmonohydrazone, (Z)-2-((E)-4-nitrobenzylidene)hydrazone)-1,2-diphenylethan-1-one (BMH) has been synthesized for the first time. It was characterized by UV–vis, FT-IR, FT-Raman, 1H/13C NMR and mass spectrometry techniques. Molecular structure of the title compound was determined by single crystal X-ray diffraction study. In addition, molecular structure of BMH was determined by single crystal X-ray diffraction technique and found that the compound crystallizes in triclinic, space group P-1. Furthermore, chemical calculations employing density functional theory (DFT) method were performed to study the structural and spectroscopic properties of BMH, and the results were compared with the experimental findings.

Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slide