Gas-phase reactivity of Ni+ with glycine

The reactions between Ni+ and glycine in the gas phase have been investigat ed both by means of mass spectrometry and B3LYP density functional calculat ions. The [Ni-glycine](+) adduct is formed in the ion source. The structure of several coordination modes of Nif to glycine have been determined at th e B3LYP level. Calculations have shown that the ground-state structure is a bidentate eta (2)-N,O one in which the Ni+ cation interacts with the nitro gen atom and the carbonyl oxygen. The MIKE spectrum of the [Ni-glycine](+) ion has also been analyzed and shows that the most important fragmentation corresponds to the loss of water. Other fragmentations are observed to a mi nor extent, namely loss of CO or loss of CH2O2. The possible mechanisms lea ding to these fragmentations have been studied at the B3LYP level. Among al l of the mechanisms studied, the most favorable one starts with the inserti on of the Ni+ metal cation into the C-C bond of the most stable eta (2)-N,O structure.