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    CuO-Catalyzed Synthesis, Characterization, and Computational Studies of Ethyl 2-Cyano-3-(1H-indol-3-yl)-3-phenylpropanoate Derivatives
    (Maik Nauka/Interperiodica/Springer, 2024) Mishra, A. K.; Das, R.; Serdaroglu, G.; Pandit, J.; Mishra, P.; Bahe, A. K.; Shukla, N.
    AbstractA one-pot multicomponent method employing substituted indole, ethyl cyanoacetate and aromatic aldehyde was found as an effective catalytic procedure for the synthesis of a novel indole derivatives. The potential of CuO nanoparticles as nanocatalysts for the Knoevenagel condensation and the synthesis of new indole derivatives was investigated. X-Ray diffraction was used to measure the size of the CuO nanoparticles. CuO nanoparticles can be recycled and used again after the reaction course. The ADMET analysis and drug-likeness results indicated that indole derivatives satisfied Lipinski's principles and drug-likeness requirements. The reactivity indices and potential areas obtained from the FMO experiments were successfully used to a range of molecular systems because they yield valuable information. Here, we determined the oxobutanoate derivative's critical areas and likely reactivity directions. The resultant indole derivatives were subjected to various analytical techniques, including mass spectroscopy, 1H and 13C NMR spectroscopy, FT-IR and mass spectrometry.
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    One-Pot Synthesis and Computational Investigation of New Bioactive Chromene Derivatives
    (Maik Nauka/Interperiodica/Springer, 2024) Bahe, A. K.; Mishra, A. K.; Kaya, S.; Erkan, S.; Shukla, N.; Kashaw, S.; Das, R.
    1,8-Diazabicyclo[5.4.0]undec-7-ene (DBU) was used as a mild and efficient catalyst for synthesis of various dihydropyrano[3,2-c]chromene-3-carboxylate derivatives via one-pot, three-component condensation of aromatic aldehydes, active methylene and 4-hydroxycoumarin in ethanol under reflux. The distinctive features of this process are mild reaction conditions, reusability of the reaction media, short reaction time, easy isolation of products and good yield. In addition, the effect of electron donating and withdrawing groups on the reactivity of chromene derivatives was investigated and evaluated by quantum chemical tools. For this purpose, the FMO analyses were performed and considered in terms of the new perspectives of the C-DFT. Also, the NBO analyses of the chromene derivatives were conducted to look for and compare the resonance and inductive effect on the possible reactivity behaviors.