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.

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