Enhancing the proline effect: Pseudo-prolines for tailoring cis/trans isomerization
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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 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 ...
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, ...
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 ...
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. ...
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 ...
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 ...
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 ...
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- ...
