منابع مشابه
The effect of solvent on a Lewis acid catalyzed Diels-Alder reaction, using computed and experimental kinetic isotope effects.
A new transition structure for the Diels-Alder reaction between isoprene and acrolein catalyzed by Et(2)AlCl is found to reconcile reported discrepancies between computed and observed secondary kinetic isotope effects (KIEs). Including the effect of solvent realigns the computed results with experiment demonstrating the importance of nonbond interactions at transition structures. Comparison of ...
متن کاملSolvent polarization and kinetic isotope effects in nitroethane deprotonation and implications to the nitroalkane oxidase reaction.
We have carried out a mixed molecular dynamics and centroid path integral simulation using a combined quantum mechanical and molecular mechanical (QM/MM) potential to study the anomalous Brønsted relationship between rates and equilibria for deprotonation of nitroalkanes in water, which is known as the nitroalkane anomaly. The deprotonation process is catalyzed by nitroalkane oxidase. Our resul...
متن کاملSolvent Effect and Product Selectivity in the Reaction of 4-Alkylaminocoumarins and Dibenzoylacetylene
The reaction of dibenzoylacetylene with 4-alkylaminocoumarins in THF/H2O (50:50) lead to 4-(alkylamino)-3-(1,4-dioxo-1,4-diphenylbut-2-en-2-yl)-2H-chromen-2-one derivatives in good yields. When the reaction carried-out in DMSO the cyclized products 2-hydroxy-1-alkyl-3-(2-oxo-2-phenylethylidene)-2-phenyl-2,3-dihydrochromeno [4,3-b] pyrrol-4(1H)-ones were formed in good yields.
متن کاملSolvent effects on reaction rates
Solvent effects on the rates of some well-known nuclophilic substitution reactions have been analysed in terms of initial—state and transition-state contributions. Where possible, the latter have been further analysed by the method of model solutes, on which solvent effects on a transition state are compared to solvent effects on a solute that might be a suitable model for the transition state....
متن کاملDetermination of Reaction Kinetic Parameters from Variable Temperature Kinetic Study for Oxidative Addition Reaction on Binuclear Cyclometalated Platinum(II) Complexes
The pseudo-first order rate constants and activation parameters have been determined using two methods, constant-temperature kinetic (CTK) and variable temperature kinetic (VTK), for the oxidative addition reactions of [Pt2Me2(C^N)2(µ-dppf)], (1a, C^N = deprotonated 2-phenylpyridine (ppy); 1b, C^N = deprotonated benzo[h]quinoline (bhq)) with MeI. The results obtained from VTK method are in agre...
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ژورنال
عنوان ژورنال: Canadian Journal of Chemistry
سال: 1962
ISSN: 0008-4042,1480-3291
DOI: 10.1139/v62-250