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The Diphosphate Monoanion in the Gas Phase: A Joint Mass Spectrometric and Theoretical Study
Author(s) -
Ricci Andreina,
Pepi Federico,
Stefano Marco Di,
Rosi Marzio
Publication year - 2004
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200305329
Subject(s) - gas phase , joint (building) , phase (matter) , chemistry , engineering , organic chemistry , structural engineering
H 3 P 2 O 7 − ions were obtained in an electrospray ion source of a Fourier transform ion cyclotron resonance (ESI/FTICR) mass spectrometer from a CH 3 CN/H 2 O (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 ( I ) as the most stable isomer on the H 3 P 2 O 7 − 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 [H 3 PO 4 ⋅⋅⋅PO 3 ] − , [HP 2 O 6 ⋅⋅⋅H 2 O] − and [H 2 PO 4 ⋅⋅⋅HPO 3 ] − clusters and allows the stability and structure of the dimetaphosphate anion, HP 2 O 6 − , to be investigated at the B3LYP6‐31+G* and CCSD(T) levels of theory.