density Functional and second order many body perturbation approaches were used to compute the poyential energy surface for the fragmentation of the ionized enol of glycine [h2NCH=C(OH)2]+. into water and aminoketene radical cation [H2N-HC=CO]+. two possible pathways were considered. The potential energy surfaces obatained are very similar and both predict the existence of a molecular complex in which the water is coordinated to the amino ketene moiety in two different fashions with a noticeable binding energy. The fragmentation is kinetikally controlled by the step in which the molecular complex s formed from the most stable cation enol of glycine. Our quantum-mechanical data confirm the hypothesis that the ylide ion [H3NCHCOOH]+. is an intermediate in the water loss.
On the fragmentation pathway of the ionized enol of glycine in the gas phase
MARINO, Tiziana;RUSSO, Nino
2001-01-01
Abstract
density Functional and second order many body perturbation approaches were used to compute the poyential energy surface for the fragmentation of the ionized enol of glycine [h2NCH=C(OH)2]+. into water and aminoketene radical cation [H2N-HC=CO]+. two possible pathways were considered. The potential energy surfaces obatained are very similar and both predict the existence of a molecular complex in which the water is coordinated to the amino ketene moiety in two different fashions with a noticeable binding energy. The fragmentation is kinetikally controlled by the step in which the molecular complex s formed from the most stable cation enol of glycine. Our quantum-mechanical data confirm the hypothesis that the ylide ion [H3NCHCOOH]+. is an intermediate in the water loss.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.