In this research, a low temperature in-field 57Fe Mössbauer spectroscopy is used for investigation of anomalous magnetic properties of MnZn nanoferrite. Based on Mössbauer spectroscopy results, the reduced saturation magnetization of MnZn nanoferrite in respect to that of bulk sample is due to nonequilibrium cation distribution and spin disorder. The enhanced Curie temperature of MnZn nanofer...

Mercaptobenzoic acid-palladium(0) complexes show high catalytic activity for S-benzylation with benzylic alcohols via the (η(3)-benzyl)palladium(II) cation in water. Notably, these palladium(0) complexes could play an important role in formation of active (η(3)-benzyl)palladium(II) cation complexes followed by S-benzylation. Hammett studies on the rate constants of S-benzylation by various subs...

The well-studied benzene dimer radical cation, which is prototypical for this class of species, has been reinvestigated computationally. Thereby it turned out that both the σ-hemibonded and the half-shifted sandwich structures of the benzene dimer cation, which had been independently proposed, represent stationary points on the B2PLYP-D potential energy surfaces. However, these structures belon...

Ammonium-based benzyl-NX3 (X = methyl, ethyl) trifluoromethanesulfonate (TFA) ionic liquids (ILs) are low cost, nontoxic, thermally stable ion-conducting electrolytes in fuel cells and batteries. In the present study, we have characterized the structure and dynamics of these ILs using molecular dynamics (MD) simulations and ionic conductivity using electro-chemical impedance spectroscopy (EIS) ...

The cation-pi interaction is a general, strong, noncovalent binding force that is used throughout nature. The side chains of the aromatic amino acids [phenylalanine (Phe), tyrosine (Tyr), and tryptophan (Trp)] provide a surface of negative electrostatic potential than can bind to a wide range of cations through a predominantly electrostatic interaction. In this brief overview, the fundamental n...

The cation-p interaction is a general, strong, noncovalent binding force that is used throughout nature. The side chains of the aromatic amino acids [phenylalanine (Phe), tyrosine (Tyr), and tryptophan (Trp)] provide a surface of negative electrostatic potential than can bind to a wide range of cations through a predominantly electrostatic interaction. In this brief overview, the fundamental na...

The anion-cation interactions are optimized against the experimentally determined solution activity derivative at 2.5 m. This property directly depends on ion-ion interactions, thus making it an excellent target for parameterization. We opt for this indirect approach because directly parameterizing anion-cation interactions from quantum mechanical calculations is not feasible, as described belo...

The first-order phase transition in the one-dimensional q-state Potts model with long-range interactions decaying with distance as 1 r1 σ, has been studied by Monte Carlo numerical simulations for 0 σ 1 and integer values of q 2. On the basis of the finite-size scaling analysis of interface free energy ∆FL, specific heat and Binder’s fourth order cumulant, we obtain the first-order transition w...