The structure and the reactivity of gaseous H5P2O8- ions obtained from the Chemical Ionization (CI) of an H4P2O7/H2O mixture and from Electrospray Ionization (ESI) of CH3CN/H2O/H4P2O7 solutions were investigated by Fourier Transform Ion Cyclotron (FTICR) and Triple Quadrupole mass spectrometry. Theoretical calculations performed at the B3LYP/6-31G* level of theory and Collisionally Activated Dissociation (CAD) mass spectrometric results allowed the ionic population obtained in the CI conditions to be structurally characterised as a mixture of gaseous [H3P2O7• • • H2O]-, [H3PO4• • • H2PO4]– and [PO3• • • H3PO4• • • H2O]– clusters. The energy profile emerging from theoretical calculations affords insight into the mechanism of diphosphate ion hydrolysis and synthesis.
Gaseous H5P2O8- ions. A theoretical and experimental study on the hydrolysis and synthesis of diphosphate ion
ROSI, Marzio;
2004
Abstract
The structure and the reactivity of gaseous H5P2O8- ions obtained from the Chemical Ionization (CI) of an H4P2O7/H2O mixture and from Electrospray Ionization (ESI) of CH3CN/H2O/H4P2O7 solutions were investigated by Fourier Transform Ion Cyclotron (FTICR) and Triple Quadrupole mass spectrometry. Theoretical calculations performed at the B3LYP/6-31G* level of theory and Collisionally Activated Dissociation (CAD) mass spectrometric results allowed the ionic population obtained in the CI conditions to be structurally characterised as a mixture of gaseous [H3P2O7• • • H2O]-, [H3PO4• • • H2PO4]– and [PO3• • • H3PO4• • • H2O]– clusters. The energy profile emerging from theoretical calculations affords insight into the mechanism of diphosphate ion hydrolysis and synthesis.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
