화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.109, No.1, 157-164, 2005
Gas-phase ion-molecule reactions of metal-carbide cations MCn divided by (M=Y and La; n=2, 4, and 6) with benzene and cyclohexane investigated by FTICR mass spectrometry and DFT calculations
Yttrium- and lanthanum-carbide Cluster cations YCndivided by and LaCndivided by (n = 2, 4, and 6) are generated by laser ablation of carbonaceous material containing Y2O3 or La2O3 YU2divided by, YC4divided by, LaC2divided by, LaC4divided by, and LaC6divided by are selected to undergo gas-phase ion-molecule reactions with benzene and cyclohexane. The FTICR mass spectrometry study shows that the reactions of YU2divided by and LaC2divided by with benzene produce three main series of cluster ions. The are in the form of M(C6H4)(C6H6)(n)(divided by), M(CSH4)(C6H6)(n)(divided by), and M(CSH4)(C6H6)(m)(divided by) (M = Y and La; n = 0-3: m = 0-2). For YC4+, LaC4divided by and LaC6divided by, benzene addition products in the form of MCn(C6H6)(m)(+) (M = Y and La; n = 4, 6; m = 1, 2) are observed. In the reaction with cyclohexane, all the metal-carbide cluster ions are observed to form metal-benzene complexes M(C6H6)(n)(divided by) (M = Y and La; n = 1-3). Collision-induced-dissociation experiments were performed on the major reaction product ions. and the different levels of energy required for the fragmentation suggest that both covalent bonding and weak electrostatic interaction exist in these organometallic complexes. several major product ions were calculated using DFT theory, and their ground-state geometries and energies were obtained.