141-12-8, Name is (Z)-3,7-Dimethylocta-2,6-dien-1-yl acetate, molecular formula is C12H20O2, belongs to esters-buliding-blocks compound, is a common compound. In a patnet, author is Lai, Rui, once mentioned the new application about 141-12-8, Application In Synthesis of (Z)-3,7-Dimethylocta-2,6-dien-1-yl acetate.
What Does the Bronsted Slope Measure in the Phosphoryl Transfer Transition State?
The structural and energetic features of phosphate and phosphonate hydrolysis in protein phosphatase-1 (PP1) and water are studied using quantum mechanical (QM) cluster models. The calculations are able to reproduce observed kinetic isotope effects and capture several key trends in the experimental Brmnsted plots: the (beta)lg values are rather different for phosphate and phosphonate ester hydrolysis in solution but are similar in PP1. Detailed analyses of the structures, charge distributions, and bond orders of computed transition states support the general conclusion from experimental study that phosphoryl transfer transition states are different for the two classes of substrates in solution but similar in PP1. On the other hand, the microscopic models also highlight notable differences between the phosphate and phosphonate transition states, which are manifested in not only structure but also kinetic isotope effects. Overall, we find that while beta(lg)/beta(EQ,lg) generally correlates with the partial charge on leaving group oxygen and the fractional bond order of the breaking P-O-lg bond, the precise mapping between beta(lg)/beta(EQ,lg) and P-O-lg bond order in the transition state is difficult due largely to the crosstalk between breaking and forming P-O bonds. Therefore, in further support of previous analyses of the limitations of free energy relations, our results suggest that while the free energy relation is a valuable tool for probing the nature of the transition state, a quantitative mapping of beta(lg) and beta(lg)/beta(EQ,lg )values to structure or charge in the transition state should be conducted with great care.
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