One of the major reasons for studying chemical kinetics is to use measurements of the macroscopic properties of a system, such as the rate of change in the concentration of reactants or products with time. 104-61-0, Name is 5-Pentyldihydrofuran-2(3H)-one, formurla is C9H16O2. In a document, author is Jain, Shailja, introducing its new discovery. Formula: C9H16O2.
The Effect of Solvent-Substrate Noncovalent Interactions on the Diastereoselectivity in the Intramolecular Carbonyl-Ene and the Staudinger [2+2] Cycloaddition Reactions
Noncovalent interactions (NCIs) have been identified as important contributing factors for determining selectivity in organic transformations. However, cases where NCIs between solvents and substrates are responsible for a major extent for determining selectivity are rare. The current computational study with density functional theory identifies two important transformations where this is the case: the intramolecular carbonyl-ene reaction and the Staudinger [2 + 2] cycloaddition reaction. In both cases, the role of explicit solvent molecules interacting non-covalently with the substrate has been taken into account. Calculations indicate that the diastereomeric ratio would be 95.0:5.0 for the formation of tricyclic tetrahydrofuran diastereomers via the intramolecular carbonyl-ene reaction and 94.0:6.0 for the formation of the triflone diastereomers via the Staudinger [2 + 2] cycloaddition reaction, which corroborates with the experiment. Interestingly, in both the cases, the calculations indicate that noninclusion of explicit solvent molecules would lead to only a small difference between the competing transition states, which leads to the conclusion that solvent-substrate NCIs are the major cause for diastereoselectivity in both the cases considered.
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Reference:
Tetrahydrofuran – Wikipedia,
,Tetrahydrofuran | (CH2)3CH2O – PubChem