H3P2O7- ions were obtained in an electrospray ion source of a Fourier transform ion cyclotron resonance (ESI/FTICR) mass spectrometer from a CH3CN/H2O (1:1) pyrophosphoric acid solution and in the ionic source of a triple quadrupole (TQ) mass spectrometer from the chemical ionisation (CI) of pyrophosphoric acid introduced by a thermostatically controlled direct insertion probe. The ions were structurally characterised by mass spectrometric techniques and theoretical calculations. Consistent with collisionally activated dissociation (CAD) mass spectrometric results, theoretical calculations identified the linear diphosphate anion as the most stable isomer on the H3P2O7- potential energy surface. The joint application of mass spectrometric techniques and theoretical methods provided information on the dissociative processes of diphosphate anions in the gas phase. Finally, this study provides an insight into the structures and stabilities of the [H3PO4...PO3]-, [HP2O6...H2O]- and [H2PO4...HPO3]- clusters and allows the stability and structure of the dimetaphosphate anion, HP2O6-, to be investigated at the B3LYP/6-31+G* and CCSD(T) levels of theory.
The diphosphate monoanion in the gas phase: a joint mass spectrometric and theoretical study
ROSI, Marzio
2004
Abstract
H3P2O7- ions were obtained in an electrospray ion source of a Fourier transform ion cyclotron resonance (ESI/FTICR) mass spectrometer from a CH3CN/H2O (1:1) pyrophosphoric acid solution and in the ionic source of a triple quadrupole (TQ) mass spectrometer from the chemical ionisation (CI) of pyrophosphoric acid introduced by a thermostatically controlled direct insertion probe. The ions were structurally characterised by mass spectrometric techniques and theoretical calculations. Consistent with collisionally activated dissociation (CAD) mass spectrometric results, theoretical calculations identified the linear diphosphate anion as the most stable isomer on the H3P2O7- potential energy surface. The joint application of mass spectrometric techniques and theoretical methods provided information on the dissociative processes of diphosphate anions in the gas phase. Finally, this study provides an insight into the structures and stabilities of the [H3PO4...PO3]-, [HP2O6...H2O]- and [H2PO4...HPO3]- clusters and allows the stability and structure of the dimetaphosphate anion, HP2O6-, to be investigated at the B3LYP/6-31+G* and CCSD(T) levels of theory.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
