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.
|Journal||Journal of Molecular Structure: THEOCHEM|
|Issue number||1-3 SPEC. ISS.|
|Publication status||Published - 16 Aug 2005|
- Radical cation