Catalysts are substances that increase the reaction rate of a chemical reaction without being consumed in the process. 5117-19-1, Name is 3,6,9,12,15,18,21-Heptaoxatricosane-1,23-diol, SMILES is OCCOCCOCCOCCOCCOCCOCCOCCO, belongs to Benzisoxazole compound. In a document, author is Acevedo, O, introduce the new discover, Product Details of 5117-19-1.
Influence of inter- and intramolecular hydrogen bonding on Kemp decarboxylations from QM/MM simulations
The Kemp decarboxylation reaction for benzisoxazole-3-carboxylic acid derivatives has been investigated using QM/MM calculations in protic and dipolar aprotic solvents. Aprotic solvents have been shown to accelerate the rates of reaction by 7-8 orders of magnitude over water; however, the inclusion of an internal hydrogen bond effectively inhibits the reaction with near solvent independence. The effects of solvation and intramolecular hydrogen bonding on the reactants, transition structures, and the rate of reaction are elucidated using two-dimensional potentials of mean force (PMF) derived from free energy perturbation calculations in Monte Carlo simulations (MC/FEP). Free energies of activation in six solvents have been computed to be in close agreement with experiment. Solute-solvent interaction energies show that poorer solvation of the reactant anion in the dipolar aprotic solvents is primarily responsible for the observed rate enhancements over protic media. In addition, a discrepancy for the experimental rate in chloroform has been studied in detail with the conclusion that ion-pairing between the reactant anion and tetramethylguanidinium counterion is responsible for the anomalously slow reaction rate. The overall quantitative success of the computations supports the present QM/MM/MC approach, which features PDDG/ PM3 as the QM method.
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 5117-19-1 is helpful to your research. Product Details of 5117-19-1.
Reference:
Benzisoxazole – Wikipedia,
,Benzisoxazole – an overview | ScienceDirect Topics