Structure and fragmentation of glycine, alanine, serine and cysteine radical cations. A theoretical study
Simon, S.*; Gil, A.; Sodupe, M.; Bertran, J.* J. Mol. Struct. (THEOCHEM); 2005, 727, 191.
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 COOHradical dot is found to be the most favourable process. However, when R1 size increases, fragmentations that lead to R1radical dot or start become competitive. The energy of a Cα–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.
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 COOHradical dot is found to be the most favourable process. However, when R1 size increases, fragmentations that lead to R1radical dot or start become competitive. The energy of a Cα–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.