Chemistry is the science of change. But why do chemical reactions take place? Why do chemicals react with each other? The answer is in thermodynamics and kinetics, COA of Formula: 110.15, 4313-03-5, Name is (2E,4E)-Hepta-2,4-dienal, SMILES is CC/C=C/C=C/C=O, belongs to quinuclidines compound. In a document, author is Primozic, I, introduce the new discover.
Structural basis for selectivity of butyrylcholinesterase towards enantiomeric quinuclidin-3-yl benzoates: a quantum chemical study
In order to explain different rates of hydrolysis of (R)- and (S)-quinuclidin-3-yl benzoates and benzoylcholine catalyzed with butyrylcholinesterase, semiempirical PM3 calculations were performed with an assumed active site model of human BChE (20 amino acids). Contributions of different protein residues to the stabilization of Michaelis complexes and tetrahedral intermediates were analyzed. It was shown that the hydrolysis rates of quinuclidinium enantiomers were to an appreciable extent affected by the existence or absence of the hydrogen bond between the quinuclidinium N+-H group and the protein residues. Calculations indicated that the better stabilization of quinuclidinium moiety in the Michaelis complex than in the tetrahedral intermediate was the main reason for a greater barrier and a slower reaction rate of the (R)-enantiomer of quinuclidinium esters compared to benzoylcholine. In the case of (S)-enantiomer, the calculation indicated that the barrier to the substrate reorientation from a favourable, but non-productive binding to a productive one significantly influenced the rate of hydrolysis.
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 4313-03-5 is helpful to your research. COA of Formula: 110.15.
Reference:
Quinuclidine – Wikipedia,
,Quinuclidine | C7H13N | ChemSpider