Can density functional theory (DFT) be used as an aid to a deeper understanding of tandem mass spectrometric fragmentation pathways?

2009 ◽  
Vol 23 (17) ◽  
pp. 2619-2627 ◽  
Author(s):  
Alexander Alex ◽  
Sophie Harvey ◽  
Teresa Parsons ◽  
Frank S. Pullen ◽  
Patricia Wright ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Mass Spectrometric ◽  
Tandem Mass ◽  
Functional Theory ◽  
Fragmentation Pathways ◽  
Tandem Mass Spectrometric ◽  
Mass Spectrometric Fragmentation

Formation of Organometallic Species, [M – H]+ Ions and Radical Cations upon Mass Spectrometric Fragmentation of Mercury–Crown Ether Complexes

2009 ◽  
Vol 15 (4) ◽  
pp. 479-486 ◽  
Author(s):  
Rafał Frański ◽  
Błażej Gierczyk
Keyword(s):  
Mass Spectrometry ◽  
Crown Ether ◽  
Radical Cations ◽  
Mass Spectrometric ◽  
Tandem Mass ◽  
Fragmentation Pathways ◽  
Factors Influencing ◽  
Crown Ether Complexes ◽  
Mass Spectrometric Fragmentation ◽  
Ether Molecule

Mass spectrometric fragmentation pathways of [M + HgClO4]+ (M – crown ether molecule), determined by tandem mass spectrometry experiments, are discussed in detail. The decomposition of [M + HgClO4]+ proceeds along three fragmentation pathways: formation of [M – H]+ ions, formation of organometallic species, namely [M – H + Hg]+ ions, and formation of radical cations [M]+•. The factors influencing these processes, namely crown ether cavities and the presence of electron withdrawing/electron donor groups, have been discussed.

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