Mechanistic insights into small molecule activation induced by ligand cooperativity in PCcarbeneP nickel pincer complexes: a quantum chemistry study.

Mechanisms for the activation of water, ammonia, and other small molecules by the PCcarbeneP nickel pincer complex were studied computationally with the aid of density functional theory. The calculation results indicate that the strongly donating, nucleophilic carbene center can engage in a variety of heterolytic splitting of E-H (E=H, C, N, O) bonds, some of which are reversible. The cleavage of E-H bonds across the Ni=C bond represents a new mode of bond activation by ligand cooperativity in nickel pincer complex.

Explore the reaction mechanism of the Maillard reaction: a density functional theory study.

The mechanism of Maillard reaction has been investigated by means of density functional theory calculations in the gaseous phase and aqueous solution. The Maillard reaction is a cascade of consecutive and parallel reaction. In the present model system study, glucose and glycine were taken as the initial reactants.

Morphology and functions of astrocytes cultured on water-repellent fractal tripalmitin surfaces.

In the brain, astrocytes play an essential role with their multiple functions and sophisticated structure, as surrounded by a fractal environment which has not been available in our traditional cell culture. Water-repellent fractal tripalmitin (PPP) surfaces can imitate the fractal environment in vivo, so the morphology and biochemical characterization of astrocytes on these surfaces are examined. Water-repellent fractal PPP surface can induce astrocytes to display sophisticated morphology with smaller size of cell area, longer and finer filopodium-like processes, and higher morphological complexity.

Intermolecular interactions between gold clusters and selected amino acids cysteine and glycine: a DFT study.

The intermolecular interactions between Au(n) (n = 3-4) clusters and selected amino acids cysteine and glycine have been investigated by means of density functional theory (DFT). Present calculations show that the complexes possessing Au-NH(2) anchoring bond are found to be energetically favored. The results of NBO and frontier molecular orbitals analysis indicate that for the complex with anchoring bonds, lone pair electrons of sulfur, oxygen, and nitrogen atoms are transferred to the antibonding orbitals of gold, while for the complex with the nonconventional hydrogen bonds (Au···H-O), the lone pair electrons of gold are transferred to the antibonding orbitals of O-H bonds during the interaction.

[Synthesis, spectral analysis, antibacterial and antitumor activities of Co(II) and Ni(II) ofloxacin complexes].

The interactions of cobalt sulphate and nickel acetate with ofloxacin (ofo, I), a 4-quinoline derivative, were studied. The hydrothermal technique was adopted in this work. The isolated solid complexes were characterized by elemental analysis, infrared spectra, electronic spectra, fluorescence spectra and thermal analysis.