The gas-phase ion chemistry of BF(3)/CH(4) mixtures was investigated by the joint application of mass-spectrometric and ab initio theoretical methods. The addition of BF(2)(+) to CH(4) led to the observation of BF(2)CH(4)(+) and BFCH(3)(+) ions in the gas phase. Collisionally activated dissociation (CAD) mass-spectrometric results and theoretical calculations performed at the B3LYP and CCSD(T) levels identified the F(2)B-CH(4)(+) and F-B-CH(3)(+) ions as the most stable isomers on the [BF(n)CH(n+2)](+) (n = 1, 2) potential energy surfaces. It is worth noting that C-N bond formation was observed when BFCH(3)(+) ions were allowed to react with NH(3)
Gas-phase ion chemistry of BF3/CH4 mixtures: Activation of methane by BF2+ ions
ROSI, Marzio
2008
Abstract
The gas-phase ion chemistry of BF(3)/CH(4) mixtures was investigated by the joint application of mass-spectrometric and ab initio theoretical methods. The addition of BF(2)(+) to CH(4) led to the observation of BF(2)CH(4)(+) and BFCH(3)(+) ions in the gas phase. Collisionally activated dissociation (CAD) mass-spectrometric results and theoretical calculations performed at the B3LYP and CCSD(T) levels identified the F(2)B-CH(4)(+) and F-B-CH(3)(+) ions as the most stable isomers on the [BF(n)CH(n+2)](+) (n = 1, 2) potential energy surfaces. It is worth noting that C-N bond formation was observed when BFCH(3)(+) ions were allowed to react with NH(3)I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
