Author/Authors :
Redondo، نويسنده , , Pilar and Rayَn، نويسنده , , Vيctor M. and Valdés، نويسنده , , Haydee and Barrientos، نويسنده , , Carmen and Largo، نويسنده , , Antonio، نويسنده ,
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.
