Ring opening of the molecular ion of 5(4H)‐oxazolone

A. Császár, Árpád Somogyi, Gabriella Pócsfalvi, Pietro Traldi

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

Quantum chemical calculations were carried out at several theoretical levels (semi‐empirical, MNDO; ab initio, 3–21G SCF, 6–311G** SCF and DZP CISD) to investigate the ring‐opening process of and the loss of CO from the molecular ion of 5(4H)‐oxazolone. The ring‐opening process is predicted to be slightly endothermic and the loss of CO from the open‐ring molecular ion to be slightly exothermic. Detailed population analysis calculations suggest the weakening of the lactonic CO bond in the closed‐ring molecular ion and weak carbon—carbon and nitrogen—(formy)—carbon bonds in the open form. Both the open‐ring molecular ion and the [M–CO] ion are suggested to be of distonic type.

Original languageEnglish
Pages (from-to)1349-1356
Number of pages8
JournalOrganic Mass Spectrometry
Volume27
Issue number12
DOIs
Publication statusPublished - 1992

Fingerprint

Oxazolone
molecular ions
Ions
Carbon Monoxide
rings
self consistent fields
nitrogen
Nitrogen
Carbon
carbon
ions
Population

ASJC Scopus subject areas

  • Biochemistry
  • Molecular Medicine
  • Instrumentation

Cite this

Ring opening of the molecular ion of 5(4H)‐oxazolone. / Császár, A.; Somogyi, Árpád; Pócsfalvi, Gabriella; Traldi, Pietro.

In: Organic Mass Spectrometry, Vol. 27, No. 12, 1992, p. 1349-1356.

Research output: Contribution to journalArticle

Császár, A. ; Somogyi, Árpád ; Pócsfalvi, Gabriella ; Traldi, Pietro. / Ring opening of the molecular ion of 5(4H)‐oxazolone. In: Organic Mass Spectrometry. 1992 ; Vol. 27, No. 12. pp. 1349-1356.
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