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 language | English |
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Pages (from-to) | 191-197 |
Journal | Journal of Molecular Structure: THEOCHEM |
Volume | 727 |
Issue number | 1-3 SPEC. ISS. |
DOIs | |
Publication status | Published - 16 Aug 2005 |
Keywords
- Alanine
- Cysteine
- Fragmentation
- Glycine
- Radical cation
- Serine