Molecular dynamics (MD) simulations were used to characterize the equilibrium size, shape, hydration, and self-assembly of dodecylphosphocholine (DPC) and dodecyl-β-D-maltoside (DDM) micelles. We show that DPC molecules self-assemble to form micelles with sizes within the range reported in the experimental literature. The equilibrium shape of DPC and DDM micelles as well as associated micellar radii are in agreement with small-angle X-ray scattering (SAXS) experiments and theoretical packing parameters. In addition, we show that hydration of the micelle interior is limited; however, flexibility of the acyl chains leads to dynamic encounters with the solvated outer shell of the micelle, providing an explanation for long-standing differences in models of micelle hydration. Altogether, our results provide fundamental understanding of physical characteristics of micelles that can be utilized to study other types of detergents and proteomicelle complexes.
We report the synthesis and characterization of the tripodal iron tris(isocyanide) complexes [Tm R′ Fe(CNR) 3 ](OTf) (R = tBu, Ad; R′ = Me, Ph, Mes). These complexes generate the corresponding disubstituted ureas when treated sequentially with a reductant (KC 8 ) and a proton source (H 2 O). A series of labeling experiments indicate air to be the source of the urea oxygen, while the urea carbon is derived from the isocyanide. Crossover experiments indicate a key role for H 2 NR in the formation of the disubstituted urea, and we propose a pathway for urea formation that involves a diaminocarbene intermediate that is formed from H 2 NR attack on a bound isocyanide ligand.
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