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Englishdensity 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. - In: RAPID COMMUNICATIONS IN MASS SPECTROMETRY. - ISSN 0951-4198. - 15(2001), pp. 541-545.
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| Titolo: | On the fragmentation pathway of the ionized enol of glycine in the gas phase |
| Autori: | |
| Data di pubblicazione: | 2001 |
| Rivista: | |
| Citazione: | On the fragmentation pathway of the ionized enol of glycine in the gas phase / Marino, Tiziana; Russo, Nino. - In: RAPID COMMUNICATIONS IN MASS SPECTROMETRY. - ISSN 0951-4198. - 15(2001), pp. 541-545. |
| Handle: | http://hdl.handle.net/20.500.11770/132623 |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
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