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Generation and dissociation pathways of singly and doubly protonated bisguanidines in the gas phase


Tintaru, Aura; Roithová, Jana; Schröder, Detlef; Charles, Laurence; Jušinski, Iva; Glasovac, Zoran; Eckert-Maksić, Mirjana
Generation and dissociation pathways of singly and doubly protonated bisguanidines in the gas phase // Journal of Physical Chemistry A, 112 (2008), 47; 12097-12103 doi:10.1021/jp805897f (međunarodna recenzija, članak, znanstveni)


Naslov
Generation and dissociation pathways of singly and doubly protonated bisguanidines in the gas phase

Autori
Tintaru, Aura ; Roithová, Jana ; Schröder, Detlef ; Charles, Laurence ; Jušinski, Iva ; Glasovac, Zoran ; Eckert-Maksić, Mirjana

Izvornik
Journal of Physical Chemistry A (1089-5639) 112 (2008), 47; 12097-12103

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Density functional theory; dications; guanidinium ions; mass spectrometry; proton affinities
(Ensity functional theory; dications; guanidinium ions; mass spectrometry; proton affinities)

Sažetak
Para-bisguanidinyl benzene 1 and its N-permethylated derivative 2 are both sufficiently strong bases to afford not only the monocations [1+H]+ and [2+H]+, but also the doubly protonated ions, [1+2H]2+ and [2+2H]2+, in the gas phase. The title ions generated via electrospray ionization are probed by collision-induced dissociation experiments which inter alia reveal that the dicationic species [1+2H]2+ and [2+2H]2+ can even undergo fragmentation reactions with maintenance of the two-fold charge. Complementary results from density functional theory predict PAs above 1000 kJ mol-1 for the neutral compounds, i.e. PA(1) = 1025 kJ mol-1 and PA(2) = 1067 kJ mol-1. Due to the stabilization of the positive charge in the guanidium ions and the para-phenylene spacer separating the basic sites, even the monocations bear sizable proton affinities, i.e. PA([1+H]+) = 740 kJ mol-1 and PA([2+H]+) = 816 kJ mol-1.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekt / tema
098-0982933-2920 - Organski i bioorganski procesi u osnovnom i elektronski pobuđenim stanjima (Mirjana Maksić, )

Ustanove
Institut "Ruđer Bošković", Zagreb

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus
  • MEDLINE


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