Density functional theory calculations for simple oxametallacycles: trends across the periodic table

Article Abstract:

The structural properties of simple oxametallacycles were investigated using density functional theory measurements. The oxametallacycles were synthesized by inserting one or two metal atoms in the C-O bond of the ethylene oxide molecule for various transition metals. Experimental results showed that the energetic stability of the complexes decreases from left to right of the periodic table and from top to bottom of each group of transition metals. The relative stabilities of oxametallacycles versus acetaldehyde on different metal surfaces are in good agreement with previous experimental data.

Research, Coordination compounds, Ethylene oxide, Transition metal compounds, Periodic system, Periodic table

---

Temperature-jump 2D NMR spectroscopy in crystalline solids: a technique for correlating molecular reorientation across the phase boundaries of an order-disorder lattice

Article Abstract:

Molecular rearrangements around the critical points of equilibrium phase transitions in molecular solids have been studied with a two-dimensional high-resolution nuclear magnetic resonance (NMR) method. The new technique combines temperature-jump methodology with 2D exchange NMR spectroscopy. It uses the isotropic chemical shifts deltaISO at various sample temperatures as measured by a standard cross-polarization technique and magic angle spinning. One of the temperatures is in the antiferroelectric phase while the other is near the phase transition temperature.

Analysis, Crystals, Spectra, Grain boundaries, Order-disorder models

---

Correlating electronic properties of bimetallic surfaces with reaction pathways of [C.sub.2] hydrocarbons

Article Abstract:

The correlation of the electronic properties of bimetallic surfaces with the reaction pathways of [C.sub.2] hydrocarbons is described. The binding energies of hydrocarbon species were found to correlate with the d-band centers of these surfaces and the activation barriers for these reactions were correlated with surface d-band center of the substrate.

Carbon, Hydrocarbons, Substrates, Atomic properties

Similar abstracts:

• Abstracts: Transition-state theory rate calculations with a recrossing-free moving. Standard thermodynamic properties of [H.sub.3]P[O.sub.4](aq) over a wide range of temperatures and pressures
• Abstracts: Toward absolute density of states calculations for proteins. Design of a protein potential energy landscape by parameter optimization
• Abstracts: Optical properties of emeraldine salt polymers from ab initio calculations: Comparison with recent experimental data
• Abstracts: Unusual solubilization behavior of a maleic acid-hexyl vinyl ether copolymer. The influence of flexible segments on liquid crystalline properties in terms of solubility parameters: An attempt at quantitative interpretation
• Abstracts: Electron-stimulated production of molecular oxygen in amorphous solid water. Solid-state NMR spectroscopy reveals that water is nonessential to the core structure of [alpha]-synuclein fibrils

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