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

Abstract

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.