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.
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11770/132623
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 2
  • ???jsp.display-item.citation.isi??? 2
social impact