Gaseous H5P2O8- ions: a theoretical and experimental study on the hydrolysis and synthesis of diphosphate ion.
The structure and 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/6-31+G* level of theory and collisionally activated dissociation (CAD) mass spectrometric results allowed the ionic population obtained in the CI conditions to be structurally characterized 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.
Pepi
Federico
F
Dip.to di Studi di Chimica e Tecnologia delle Sostanze Biologicamente Attive, Università di Roma La Sapienza, P.le A. Moro, 5 00185 Rome, Italy.
Ricci
Andreina
A
Rosi
Marzio
M
Di Stefano
Marco
M
D003201:Computers; D011756:Diphosphates / Q000138:chemical synthesis* / Q000737:chemistry*; D006868:Hydrolysis; D007477:Ions / Q000737:chemistry; D007536:Isomerism; D015394:Molecular Structure; D013057:Spectrum Analysis; D013696:Temperature
D011756:Diphosphates; D007477:Ions; C107241:diphosphoric acid