Supramolecular Assembly Interceded by C-H···O Hydrogen Bonds and Nitro···π(arene) Interactions of Antibacterial 4-Methyl-(2-nitro benzylidene)aniline using DFT and its Spectral Studies

R. Mini1, T. Joselin Beaula2, P. Muthuraja3 and V. Bena Jothy1,*

1Department of Physics, Women′s Christian College (Affiliated to Manonmaniam Sundaranar University, Tirunelveli), Nagercoil-629001, India

2Department of Physics, Malankara Catholic College (Affiliated to Manonmaniam Sundaranar University, Tirunelveli), Kaliakkavilai-629153, India

3P.G. and Research Department of Chemistry, Sri Ramakrishna Mission Vidyalaya, College of Arts and Science, Coimbatore-641020, India

*Corresponding author: E-mail:


4-Methyl-(2-nitrobenzylidene)aniline (MNBA) was grown and its structural as well as spectral analyses (FT-IR, FT-Raman, UV and NMR) using experimental and DFT computations were performed to understand its biological applications. Stability of molecule, charge delocalization, charge analysis and charge transfer interactions had been explored to examine the structural analysis. Docking studies also suggested that 4-methyl-(2-nitrobenzylidene)aniline exhibit antibacterial activity. Supramolecular assembly of 4-methyl-(2-nitrobenzylidene)aniline molecule was interceded by C-H···O hydrogen bonds and nitro···π(arene) interactions.


4-Methyl-(2-nitrobenzylidene)aniline, Natural bond orbital, Structural analysis.

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