Gas-phase reactions of oxoiron(1+) ion (FeO+) with hydrocarbons

Fragmentation of the (Cyclam‐acetato)iron Azide Cation in the Gas Phase

“…Specifically, the suggested C-H bond insertions and the formations of NH 2 and NH 3 are indicative of the presence of a highly reactive intermediate which is capable of bondactivation processes such as the bare iron oxide cation FeO + [22,23] or the iminoiron cation FeNH + . [11,12] It is of crucial importance to note, however, that this chemical evidence very much supports the presence of structure 2 + as an intermediate but does not prove that the long-lived [1 -N 2 ] + ion sampled in the MS/MS experiments described here still exhibits this particular structure.…”

Fourier Transform Mass Spectrometry

“…The predominant product was CH316OH', which is expected if an SN2 mechanism prevails. Laser desorption, ion ejection, collisional activation, and gas pulsing have been used in a study of the reactions of FeO+ and hydrocarbons (68). Gas-phase Fe' was formed by laser desorption from solid Fe and allowed to react with a pulse of N20 to give FeO+ and N2.…”

Density functional study on cage and noncage (Fe2O3)n clusters

“…Reactions of iron oxide clusters with small molecules such as H 2 , N 2 , CO, CO 2 , and hydrocarbons were studied to understand the adsorption, reaction, and catalytic properties. [21][22][23][24][25][26] Theoretical calculations were performed mostly by density functional theory ͑DFT͒ method [7][8][9][10][11][24][25][26][27][28][29][30][31][32][33][34][35][36][37][38][39][40] as well as some ab initio methods such as single-reference methods MP2 ͑second order Møller-Plesset perturbation theory͒, CCSD͑T͒ ͑coupled-cluster method with single, double and perturbative triple excitations͒ ͑Ref. 41͒ and multireference methods CASSCF ͑complete active space self consistent field͒ and CASPT2D ͑complete active space second order perturbation theory͒.…”