Isomerization versus fragmentation of glycine radical cation in gas phase

Silvia Simon, Mariona Sodupe, Juan Bertran

Research output: Contribution to journalArticleResearchpeer-review

49 Citations (Scopus)

Abstract

The isomerization and fragmentation reactions of glycine radical cation, [NH2CH2COOH]+̇, have been studied using the B3LYP density functional approach and the post-Hartree-Fock CCSD(T) method. The most stable isomer of glycine radical cation corresponds to [NH2CHC(OH)2]+̇. The isomerization reaction from ionized glycine, [NH2CH2COOH]+̇, to [NH2CHC(OH)2]+̇ presents a high energy barrier due to large geometrical distortions at the transition state and important electronic reorganization. In contrast, the fragmentation processes arising from the Cα-R cleavage NH2CH2COOH+̇ → NH2CH2+ + COOḢ and NH2CH2COOH+̇ → NH2CHCOOH+ + Ḣ appear to be more favorable. The effect of solvation on the isomerization and fragmentation reactions is discussed.
Original languageEnglish
Pages (from-to)5697-5702
JournalJournal of Physical Chemistry A
Volume106
Issue number23
DOIs
Publication statusPublished - 13 Jun 2002

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