Study of N‐methyl‐5‐nitroindazolylacrylonitriles as a Function of Quantum Parameters Employing Density Function Theory Methods: Comparative Theoretical Study and Nonlinear Optical Properties

Abstract

The synthesis of N-methyl-5-nitroindazolylacrylonitriles 2 a-l by a Knoevenagel condensation reaction with a series of aldehydes in the presence of piperidine allowed the preparation of the desired products the yields are good to excellent. N-Methyl-5-nitroindazolylacrylonitriles (2 a-l) were verified by 1 H, 13 C NMR and mass spectrometry. In this current work, the reactivity indices defined within the Conceptual DFT of the targeted molecules through DFT/B3LYP/6-311G(d,p) calculations were studied. The 1 H NMR, UV-vis and IR spectroscopy chemical shifts of all synthesized 5-nitroindazoles 2 a-l were calculated and the results were compared to the results of the experimental data. In this series of compounds, the 2 e has the lowest hyperpolarizability, which results being the most stable and having the least response to nonlinear optics (NLO). In contrast, the compound 2 l has the highest hyperpolarizability, which fallouts being the least stable and having a high response to NLO. Every chemical has a significant threedimensional p-electronic delocalization, which is crucial for understanding NLO responses.

Synthesis, Molecular Electron Density Theory Study, Molecular Docking, and Pharmacological Evaluation of New Coumarin–Sulfonamide–Nitroindazolyl–Triazole Hybrids as Monoamine Oxidase Inhibitors

“…The conceptual DFT [48,49] (CDFT) reactivity indices are a useful tool to analyze the molecular reactivity and the regioselectivity in polar processes [50,51]. The CDFT indices were calculated at the B3LYP/6-31G(d) computational level, since it was used to define the electrophilicity and nucleophilicity scales [49].…”