Theoretical determination of multiple exchange couplings and magnetic susceptibility data in inorganic solids: The prototypical case of Cu2(OH)3NO3

Article Abstract:

Density functional theory (DFT) based on hybrid functional and localized atomic type basis sets is employed for calculating the exchange couplings in the layered three-dimensional compound Cu2(OH)3NO3. The result helped in achieved a sound theoretical determination of a measurable quantity without resorting to any approximation on the nature and the range of magnetic interactions providing accurate values by considerably enriching the interpretation of the magnetic susceptibility.

Magnetic properties

---

On the copper(II) ion coordination by prion protein HGGGW pentapeptide model

Article Abstract:

The interaction of the octapeptide domain of the prion protein with the transition-metal-ion [Cu.sup.2+] is analyzed by using the His-Gly-Gly-Gly-Trp pentapeptide as a model to mimic the Pro-His-Gly-Gly-Gly-Trp-Gly-Gin octarepeat sequence. The results have shown that tryptophan caused a lowering of the system energy due to the stabilizing effect of the electrostatic interaction between the Trp aromatic indole and histidine imidazole rings.

Prions, Prions (Proteins)

---

Is the peptide bond formation activated by [Cu.sup.2+] interactions? Insight form density functional calculations

Article Abstract:

The density functional calculations are used to investigate the catalytic role of [Cu.sup.+2] ions in the peptide bond formation. The free energy barrier formed during intracomplex condensation is lowered by the interaction of glycines with [Cu.sup.+2] and the water molecules present.

Similar abstracts:

• Abstracts: Theoretical study of the enol imine <-> enaminone tautomeric equilibrium in organic solvents
• Abstracts: Evidence for the direct observation of molecular exchange of a liquid at the solid/liquid interface. Effects of molecular association on polarizability relaxation in liquid mixtures of benzene and hexafluorobenzene
• Abstracts: Synthesis and characterization of ZnS nanosized semiconductor particles within mesoporous solids. Use of fluorous chemistry in the solubilization and phase transfer of nanocrystals, nanorods, and nanotubes
• Abstracts: Nanoscale segregation in room temperature ionic liquids. Thermodynamics, structure, and dynamics in room temperature ionic liquids: The case of 1-butyl-3-methyl imidazolium hexafluorophosphate ([bmim][PF6])
• Abstracts: Force field of the TMGL ionic liquid and the solubility of S[O.sub.2] and C[O.sub.2] in the TMGL from molecular dynamics simulation

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.