The title compound, [Os(3)(C(25)H(22)As(2))(CO)(10)], contains a triangle of singly bonded Os atoms; both arsine ligands are equatorial with respect to the Os(3) triangle. Each arsine-substituted Os atom bears one equatorial and two axial terminal carbonyl ligands, whereas the unsubstituted Os atom bears two equatorial and two axial terminal carbonyl ligands. The dihedral angles between the two...

Various ab initio calculations using the density-functional (DFT), the second order Möller-Plesset perturbation (MP2) and self-consistent reaction field (SCRF) theories were performed on thirteen theoretically possible inositol stereoisomers. Gas phase calculations reveal that the myo- and neo-isomers of inositol (bearing one and two axial hydroxyl groups, respectively) are marginally more stab...

DFT calculations for methyl cation complexed within a constrained cage of water molecules permit the controlled manipulation of the "axial" donor/acceptor distance and the "equatorial" distance to hydrogen-bond acceptors. The kinetic isotope effect k(CH3)/k(CT3) for methyl transfer within a cage with a short axial distance becomes less inverse for shorter equatorial C⋅⋅⋅O distances: a decrease ...

NBO analysis and density functional theory (DFT: B3LYP/6-311+G**) based method were used to study the impacts of the anomeric effects (AE) on the conformational properties of 2-methoxy-1,2,4,5-tetrahydro-benzo[d]oxepine (1), -thiepine (2) and -selenepine (3). The Gibbs free energy difference (Geq–Gax) values (i.e. ΔGeq-ax) at 298.15 K and 1 atm between the axial and equatorial conformations inc...

Ionization of equatorial and axial conformational isomers of the chair-bromocyclohexane is investigated with use of the vacuum ultraviolet mass-analyzed threshold ionization (MATI) spectroscopic technique. Two distinct ionization energies of 9.8308 ± 0.0025 and 9.8409 ± 0.0025 eV are determined for equatorial or axial conformers, respectively. From the conformer-selective vibrational analysis, ...

Numerical simulations of the geodynamo in the presence of heterogeneous heating are presented. We study the dynamics and the structure of the magnetic field when the equatorial symmetry of the flow is broken. If the symmetry breaking is sufficiently strong, the m=0 axial dipolar field is replaced by a hemispherical magnetic field, dominated by an oscillating m=1 magnetic field. Moreover, for mo...

The crystal structure of the title compound {systematic name: (S)-(+)-N-[1-(2-chloro-phen-yl)-2-oxocyclo-hexyl]meth-anam-in-ium chloride}, C(13)H(17)ClNO(+)·Cl(-), was determined at 90 (2) K. The (S)-(+)-ketamine hydro-chloride salt is a well known anesthetic compound and is dramatically more potent than its R isomer. In the title compound, the cyclo-hexa-none ring adopts a chair conformation w...

In this work, we have studied in detail the binding of two α-fucosylamide-based mimics of Lewis(X) to DC-SIGN ECD (ECD = extracellular domain) using STD NMR and docking. We have concluded that the binding mode occurs mainly through the fucose moiety, in the same way as Lewis(X). Similarly to other mimics containing mannose or fucose previously studied, we have shown that both compounds bind to ...

The Ni atom in the title complex, [Ni(SO(4))(C(15)H(13)N(5))(H(2)O)]·H(2)O, has a distorted trigonal-bipyramidal coordination formed by the tridentate 2,6-bis-(2-pyridylamino)pyridine (tpdaH(2)) ligand, one sulfate and one coordinated water mol-ecule. The tpdaH(2) ligand is three-coordinated, with the N atom of the central pyridine ring in the equatorial position [Ni-N = 1.9961 (14) Å] and the ...

A series of new ethylenediamine (en) platinum(IV) complexes of the type Pt((IV))enX(2)A(2), with X(2) = cyclobutane-1,1-dicarboxylato (CBDCA), dichloro or bis(decanoato) and A = acetato, dodecanoato, tetradecanoato, hexadecanoato, octadecanoato, adamantanecarboxylato (Ad) or 3alpha, 12alpha-diformoxy-5beta-cholato (DFCA) were synthesized and characterized by elemental analysis, infrared and NMR...