Mechanistic insight into the gas-phase reactions of methylamine with ground state Co+(3F) and Ni+(2D).

@article{Lu2010MechanisticII,
  title={Mechanistic insight into the gas-phase reactions of methylamine with ground state Co+(3F) and Ni+(2D).},
  author={Xiaoqing Lu and Shuxian Wei and Wenyue Guo and C M Lawrence Wu},
  journal={The journal of physical chemistry. A},
  year={2010},
  volume={114 47},
  pages={12490-7}
}
The gas-phase reaction mechanisms of methylamine (MA) with the ground-state Co(+)((3)F) and Ni(+)((2)D) are theoretically investigated using density functional theory at both the B3LYP/6-311++G(d,p) and B3LYP/6-311++G(3df,2p) levels. The reactions for hydride abstraction and dehydrogenation are analyzed in terms of the topology of potential energy surfaces (PESs). Co(+) and Ni(+) perform similar roles along the isomerization processes to the final products. Hydride abstraction takes place via… CONTINUE READING