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Vol. 32 No. 5 (2020): Vol 32 Issue 5

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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. Mini
Department of Physics, Women′s Christian College (Affiliated to Manonmaniam Sundaranar University, Tirunelveli), Nagercoil-629001, India
T. Joselin Beaula
2Department of Physics, Malankara Catholic College (Affiliated to Manonmaniam Sundaranar University, Tirunelveli), Kaliakkavilai-629153, India
P. Muthuraja
P.G. and Research Department of Chemistry, Sri Ramakrishna Mission Vidyalaya, College of Arts and Science, Coimbatore-641020, India
V. Bena Jothy
Department of Physics, Women′s Christian College (Affiliated to Manonmaniam Sundaranar University, Tirunelveli), Nagercoil-629001, India

Corresponding Author(s) : V. Bena Jothy

benaezhil@yahoo.com

Asian Journal of Chemistry, Vol. 32 No. 5 (2020): Vol 32 Issue 5

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.

Keywords

4-Methyl-(2-nitrobenzylidene)aniline Natural bond orbital Structural analysis
Mini, R., Beaula, T. J., Muthuraja, P., & Jothy, V. B. (2020). 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. Asian Journal of Chemistry, 32(5), 1048–1058. Retrieved from https://asianpubs.org/index.php/ajchem/article/view/2445
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