Cation-π interactions were systematically investigated for the adsorption of H+ and alkali metal cations M+ to pyrene by means of Møller-Plesset perturbation theory (MP2) and density functional theory (DFT). The main aims were to determine the preferred adsorption sites and how the microhydration shell influences the adsorption process. The preferred adsorption sites were characterized in terms...

Protein-protein interactions between sigma factor σ(R) and its corresponding zinc-binding anti-sigma (ZAS) protein RsrA trigger the thioredoxin system for maintaining cellular redox homeostasis in S. coelicolor. RsrA bound to zinc associates with σ(R), inhibiting its transcriptional activity in a reducing environment. During disulfide stress it forms intramolecular disulfide bonds, leading to z...

In this study, we have analysed the influence of cation?? interactions on stability and properties superoxide dismutase (SOD) active centres. The number formed by arginine is higher than lysine in cationic group, while those histidine are comparatively ? group. energy contribution resulting from most frequent was lower range strong hydrogen bonds. involving transition metal ions as cation more ...

We present a high level ab initio study of NiO and its ions, NiO(+) and NiO(-). Employing variational multireference configuration interaction (MRCI) and single reference coupled-cluster methods combined with basis sets of quintuple quality, 54, 20, and 10 bound states of NiO, NiO(+), and NiO(-) have been studied. For all these states, complete potential energy curves have been constructed at t...

The protonation equilibria of four substituted N-methylbenzenesulfonamides, X-MBS: X = 4-MeO (3a), 4-Me (3b), 4-Cl (3c) and 4-NO(2) (3d), in aqueous sulfuric acid were studied at 25 °C by UV-vis spectroscopy. As expected, the values for the acidity constants are highly dependent on the electron-donor character of the substituent (the pK(BH+) values are -3.5 ± 0.2, -4.2 ± 0.2, -5.2 ± 0.3 and -6....

This communication demonstrates the first catalytic aminoboration of C-C π bonds by B-N σ bonds and its application to the synthesis of 3-borylated indoles. The regiochemistry and broad functional group compatibility of this addition reaction enable substitution patterns that are incompatible with major competing technologies. This aminoboration reaction effects the formation of C-B and C-N bon...

The problem of successfully simulating ionic fluids at low temperature and low density states is well known in the simulation literature: using conventional methods, the system is not able to equilibrate rapidly due to the presence of strongly associated cation-anion pairs. In this paper we present a numerical method for speeding up computer simulations of the restricted primitive model (RPM) a...

We give a new proof via inner model theory that every thin Σα 1 equivalence relation is ∆α 1 , where α begins a Σ1 gap and Σ Jα(R) 1 is closed under number quanti cation, assuming ADJα(R). In the recent past several results were shown with inner model theory which had been previously proved by direct application of the axiom of determinacy. We show a result of Harrington and Sami [1] about thin...