Abstract
A theoretical study of the [FeCN] + system has been carried out. Density functional methods, as well as single- and multi-reference techniques, were employed. Both cyanide and isocyanide isomers are very close in energy, with FeCN + lying about 0.9 kcal mol −1 below FeNC +. A non-linear minimum, with iron formally bonded just to the nitrogen atom according to a topological analysis of the charge density, is also found just 1.3 kcal mol −1 above the cyanide isomer. The estimated energy barrier for the isomerization process is just 5 kcal mol −1, suggesting that rearrangement of [FeCN] + should take place easily.
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