Enhancing the proline effect: Pseudo-prolines for tailoring cis/trans isomerization
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Computations on the reaction of azetidin-2-one, N-sulfonate azetidin-2-one, and 3-formylamine-N-sulfonate azetidin-2-one with [Mo(OH)(eta(3)-C3H5)(CO) 2(N2C2H4)] were performed at the B3LYP/6-31 + G(d,p) (LANL2DZ for Mo augmented by f polarization function ...
The mechanism of the enantioselective hydrosilylation of styrene catalyzed by Pd0 species generated in situ from dichloro[1-[(R)-1-[(S)-2(diphenylphosphino-kP)ferrocenyl]ethyl]-3-trimethylphenyl-5-1H-pyrazole-kN]palladium (1) was investigated in detail thr ...
The reactivity of the cluster family [Ru-3(CO)(12-x)(L)x] (in which L = PMe3, PMe2Ph, PPh3 and PCy3, x = 1 - 3) towards hydrogen is described. When x=2, three isomers of [Ru-3(H)(mu-H)(CO)(9)(L)(2)] are formed, which differ in the arrangement of their equa ...
The labile cobalt (II) complex [Co(TUF)2(Pic)2] with 4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedione (TUF) bidentate and 4-methylpyridine (Pic) monodentate ligands was studied by variable temp. (VT) 19F NMR from 184 to 312 K. In contrast to the solid state, ...
A precise quantification of the effect of perturbations in a metabolic network depends on explicit knowledge of the kinetic properties of the enzymes of the individual reactions. However, a comprehensive knowledge of enzymes kinetics in a metabolic network ...
Quant. evidence for the existence of aromaticity involving the d orbitals of transition metals is provided for the first time. The doubly bridged square planar (D4h) coinage metal clusters (M4Li2, M = Cu (1), Ag (2), and Au (3)) are characterized as arom. ...
The authors present a QM/MM ab initio mol. dynamics study of the peptide hydrolysis reaction catalyzed by HIV-1 protease. The QM/MM calcns. are based on previous extensive classical MD simulations on the protein in complex with a model substrate. Gradient- ...
The mechanism of the reaction between the complex [Re(OH)(CO)(3)(N2C2H4)] and azetidin-2-one or 3-formylamino-N-sulf onatoazetidin-2-one was investigated by using the B3LYP density functional theory methodology in conjunction with the PCM-UAHF model to tak ...
H2S adsorption and dissociation on the gallium-rich GaAs( 001)- 4 x 2 surface is investigated using hybrid density functional theory. Starting from chemisorbed H2S on the GaAs( 001)- 4 x 2 surface, two possible reaction routes have been proposed. We find t ...
Deprotonation-triggered heavy halogen migrations should become a favorite tool in arene synthesis if their occurrence and outcome could be made predictable. Particularly attractive, though extremely rare, are stop-and-go situations where a first intermedia ...