Gas phase H+, H3O+ and NH4+ affinities of oxygen-bearing volatile organic compounds; DFT calculations for soft chemical ionisation mass spectrometry

Author:

Omezzine Gnioua Maroua12ORCID,Spesyvyi Anatolii1ORCID,Španěl Patrik1ORCID

Affiliation:

1. J. Heyrovský Institute of Physical Chemistry of the Czech Academy of Sciences, Dolejškova 2155/3, 18223 Prague 8, Czech Republic

2. Faculty of Mathematics and Physics, Charles University, V Holešovičkách 747/2, 18000 Prague 8, Czech Republic

Abstract

Structures and energetics of ions MH+, MH3O+, MNH4+ resulting from soft chemical ionisation of organic molecules M were calculated. It was found that the binding energies of H3O+ and NH4+ to molecules correlate with their proton affinities.

Funder

Grantová Agentura České Republiky

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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