Molecular structure and bonding of copper cluster monocarbonyls [Cu.sub.n]CO (n=1-9)

Article Abstract:

The CO binding on small neutral copper clusters, [Cu.sub.n] (n=1-9) is analyzed and molecular structures and reactivity descriptions of copper clusters are computed and discussed. It is seen that the bare copper clusters with even number of copper atoms are more stable than those with an odd number of copper atoms and the latter show the higher CO binding energies.

Science & research, Industrial Gas Manufacturing, Industrial gases, Carbon Monoxide, Research, Adsorption, Ionization, Copper compounds, Binding energy, Properties, Structure

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Reply to "comment on the 'nature of bonding in the thermal cyclization of (Z)-1,2,4,5-heptatetraene and its heterosubsituted analogues'"

Article Abstract:

The examination of the covariance analysis for a transition structure for the pseudopericyclic cyclization of 5-oxo-2,4-pentadienal to pyran-2-one is argued. The reports show that the corresponding TS obtained at the HF/6-31G(d,p) level, as both the B3LYP/6-31G(dlp) and B3LYP/6-31+G(d) methods give a reaction path without an energy barrier.

Heterocyclic compounds, Spectra, Thermal properties, Infrared spectroscopy, Ring formation (Chemistry), Cyclization (Chemistry)

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