A catalyst don’t appear in the overall stoichiometry of the reaction it catalyzes, but it must appear in at least one of the elementary reactions in the mechanism for the catalyzed reaction. 623-03-0, Name is 4-Chlorobenzonitrile, molecular formula is C7H4ClN. In an article, author is Fallah-Ghasemi Gildeh, Sara,once mentioned of 623-03-0, COA of Formula: C7H4ClN.
Experimental and DFT mechanistic insights into one-pot synthesis of 1H-pyrazolo[1,2-b]phthalazine-5,10-diones under catalysis of DBU-based ionic liquids
Benzylation of DBU followed by anion exchange of the resulting salt with trifluoroacetate gave nearly quantitatively the ionic liquid [Bn-DBU][TFA]. It is shown here to be an efficient catalyst for the synthesis of 1H-pyrazolo[1,2-b]phthalazine-5,10-dionesviathe three-component reaction of phthalhydrazide, aromatic aldehydes, and active alpha-methylene nitriles. DFT calculations at the B3LYP/SVP level and the experimental results are in agreement with a three-step mechanism for this reaction. Based on the DFT calculations, the catalytic effect largely arises from the intrinsic ionic properties of the ionic liquid rather than its action as a simple base. These calculations also predict the existence of two close-in-energy activated complexes whose rate determining roles and energies depend on their interaction with the anionic component of the ionic liquid, as [Bn-DBU][TFA] has shown a higher catalytic activity than [Bn-DBU][OAc]. This mechanistic approach opens up new and promising insights into the rational design of ionic liquid catalysts for the synthesis of 1H-pyrazolo[1,2-b]phthalazine-5,10-diones. The synthetic method presented here has several prominent advantages.
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