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Journal of Molecular Structure
Volume 1255, 2022, 132405

Synthesis, spectral, structural and antimicrobial activities of Ethyl-4-{[-(1-(2-(4-nitrobenzoyl)hydrazono)ethyl]}-3,5-dimethyl-1H-pyrrole-2-carboxylate

Poonam Rawata, Anshu Gautama, R.N. Singha

Department of Chemistry, University of Lucknow, Lucknow 226007 U.P., India.

Abstract

A new ethyl-4-{[-(1-(2-(4-nitrobenzoyl)hydrazono)ethyl]}-3,5-dimethyl-1H-pyrrole-2-carboxylate (ENBHEDPC) has been synthesized, characterized (FT-IR, 1H and 13C NMR, UV-Visible, DART-Mass spectroscopy, elemental analysis) and evaluated for antituberculosis and antibacterial activity. Quantum chemical calculations have been performed by DFT level of theory using the B3LYP functional and 6–311++G(d,p) as basis set. The 1H and 13C NMR chemical shifts and electronic transitions are calculated using gage including atomic orbitals (GIAO) and time dependent density functional theory (TD-DFT) approach in DMSO as solvent. Combined theoretical and experimental wavenumber analyses confirm the existence of dimer. Hydrogen bonding and other multiple interactions have been analyzed by Bader's ‘Atoms in molecules’ AIM theory in detail. The intermolecular hydrogen bond energy of dimer is calculated as -12.28 kcal/mol. The calculated thermodynamic parameters show that reaction is exothermic and non-spontaneous at room temperature. The local reactivity descriptors analyses determine the reactive sites within molecule by nucleophilic attack. Nonlinear optical (NLO) behavior of title compound is investigated by the computed value of the first hyperpolarizability (β0). The synthesized compound show good antimicrobial and antituberculosis activity.

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