Immobilization of a nickel complex onto functionalized Fe3O4 nanoparticles: a green and recyclable catalyst for synthesis of 5-substituted 1H-tetrazoles and oxidation reactions

Research on Chemical Intermediates - In the present research, a magnetically recoverable catalyst was easily prepared by anchoring nickel onto the surface of organically modified magnetite...     

Hamilton-Jacobi formulation of Kolmogorov-Sinai entropy for classical and quantum dynamics

A Hamilton-Jacobi formulation of the Lyapunov spectrum and Kolmogorov-Sinai (KS) entropy is developed. It is numerically efficient and reveals a close relation between the KS invariant and the classical action. This formulation is extended to the quantum domain using the Madelung-Bohm orbits associated with the Schroedinger equation. The resulting quantum KS invariant for a given orbit equals the mean decay rate of the probability density along the orbit, while its ensemble average measures the mean growth rate of configuration-space information for the quantum system.     

Magnetic nanoparticles supported Cu2+ and Ce3+ complexes: toward the chemical and electrochemical oxidation of alcohol and sulfide derivatives

Research on Chemical Intermediates - Heterogeneous catalysts are more prominent rather than homogenous catalysts since they are simply separated from products. To improve and develop heterogeneous...     

Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory

Recently, the quantum harmonic oscillator model has been combined with maximally localized Wannier functions to account for long‐range dispersion interactions in density functional theory calculations (Silvestrelli, J. Chem. Phys. 2013, 139, 054106). Here, we present a new, improved set of values for the three parameters involved in this scheme. To test the new parameter set we have computed the potential energy curves for various systems, including an isolated Ar2 dimer, two N2 dimers interacting within different configurations, and a water molecule physisorbed on pristine graphene. While the original set of parameters generally overestimates the interaction energies and underestimates the equilibrium distances, the new parameterization substantially improves the agreement with experimental and theoretical reference values. © 2016 Wiley Periodicals, Inc.     

SBA‐15@ABA-M (M = Cu,Ni and Pd): Three efficient,novel and green catalysts for oxidative coupling of thiols under mild reaction conditions

In the present study, oxidative coupling of thiols was carried out using immobilized Cu, Ni and Pd complexes on SBA-15 mesostructured as novel and green heterogeneous catalysts under mild reaction conditions. These supported complexes were characterized by FT-IR, XRD, TEM, TGA, EDX, ICP and BET techniques. These nanohybrid robust catalysts have outstanding advantages such as facile synthesis, use of green medium, high surface area, easy separation and workup, excellent reused for several consecutive cycles without noticeable change in its catalytic activity, and short reaction time.     

Boehmite@tryptophan‐Pd nanoparticles: A new catalyst for C–C bond formation

A boehmite@tryptophan‐Pd nanoparticulate catalyst was prepared by a simple, fast and convenient route. The nanomaterial was characterized using various techniques and employed as a thermally stable catalyst for Heck, Stille and Suzuki cross‐coupling reactions. Optimized conditions for these reactions are described. The catalyst could be isolated, post‐reaction, by simple filtration and recycled for several consecutive cycles without a notable change in its activity.