Hyperconjugation-mediated solvent effects in phosphoanhydride bonds.

Abstract

Density functional theory and natural bond orbital analysis are used to explore the impact of solvent on hyperconjugation in methyl triphosphate, a model for "energy rich" phosphoanhydride bonds, such as found in ATP. As expected, dihedral rotation of a hydroxyl group vicinal to the phosphoanhydride bond reveals that the conformational dependence of the… (More)
DOI: 10.1021/jp306607k

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