Catalysts are substances that increase the reaction rate of a chemical reaction without being consumed in the process. 88495-54-9, Name is (S)-1-(tert-Butoxycarbonyl)piperidine-3-carboxylic acid, SMILES is O=C([C@@H]1CN(C(OC(C)(C)C)=O)CCC1)O, belongs to piperidines compound. In a document, author is Rufino, Virginia C., introduce the new discover, Product Details of 88495-54-9.
Free energy profile and microkinetic modeling of base-catalyzed conjugate addition reaction of nitroalkanes to alpha,beta-unsaturated ketones in polar and apolar solvents
Michael reactions involving nitroalkanes and enones are important carbon-carbon bond formation reactions. These reactions are base-catalyzed, and during the past 15 years, the asymmetric version using bifunctional amino-thiourea organocatalyst has been developed. In this work, the reaction of nitromethane and 4-phenyl-3-buten-2-one, catalyzed by the methoxide ion and piperidine as bases, was investigated by theoretical calculations. We obtained the theoretical free energy profile and did a microkinetic analysis of the catalytic cycle. The direct reaction of the CH2NO2 (-) ion and the enone is very favorable, with a free energy of activation of 21.1 kcal mol(-1) in methanol solvent. However, the generated MS2 product works like an inhibitor of the catalysis, and the effective barrier in the catalytic cycle becomes 25.5 kcal mol(-1), leading to slow kinetics at room temperature. In the case of the reaction in apolar solvent (toluene), we found a pathway involving isomerization from the CH3NO2 reactant to the CH2NO2H species, and the latter makes a nucleophilic attack on the enone. Piperidine works like a bifunctional catalyst. In this case, the barrier is very high (32.5 kcal mol(-1)), indicating the importance of the polar environment to accelerate the reaction in the catalytic cycle.
The proportionality constant is the rate constant for the particular unimolecular reaction. the reaction rate is directly proportional to the concentration of the reactant. I hope my blog about 88495-54-9 is helpful to your research. Product Details of 88495-54-9.
Reference:
Piperidine – Wikipedia,
,Piperidine | C5H11N – PubChem