Structure and fragmentation of glycine, alanine, serine and cysteine radical cations. A theoretical study

Sílvia Simon, Adrià Gil, Mariona Sodupe, Juan Bertrán

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58 Citations (Scopus)

Abstract

The structure of glycine, alanine, serine and cysteine radical cations, as well as their Cα-R fragmentations have been studied at the B3LYP/6-31++G(d,p) level of theory. For all systems the loss of COOH • is found to be the most favourable process. However, when R1 size increases, fragmentations that lead to R1• or R1+ start become competitive. The energy of a C α-R fragmentation can be related to the ionization potential of the two generated fragments, in such a way that the preferred process is the one that leaves the positive charge in the fragment with a lower ionization potential. © 2005 Elsevier B.V. All rights reserved.
Original languageEnglish
Pages (from-to)191-197
JournalJournal of Molecular Structure: THEOCHEM
Volume727
Issue number1-3 SPEC. ISS.
DOIs
Publication statusPublished - 16 Aug 2005

Keywords

  • Alanine
  • Cysteine
  • Fragmentation
  • Glycine
  • Radical cation
  • Serine

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