An ab initio study of the rearrangement of carbonyl compounds to oxacarbenes

Julianna A. Altmann, I. Csizmadia, Keith Yates, Peter Yates

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

As the first part of a systematic theoretical study of oxacarbene rearrangement, ab initio SCF MO calculations employing a split valence shell basis set have been carried out for the model conversion of formaldehyde to the corresponding oxacarbene. The various cross-sections of the reaction hypersurface were obtained by complete geometry optimization. The results suggest that, at least for the present model system, the reaction takes place preferentially in the first triplet (T1) state via a concerted pathway.

Original languageEnglish
Pages (from-to)298-302
Number of pages5
JournalThe Journal of Chemical Physics
Volume66
Issue number1
Publication statusPublished - 1976

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Carbonyl compounds
carbonyl compounds
formaldehyde
Formaldehyde
atomic energy levels
self consistent fields
valence
optimization
Geometry
cross sections
geometry

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

An ab initio study of the rearrangement of carbonyl compounds to oxacarbenes. / Altmann, Julianna A.; Csizmadia, I.; Yates, Keith; Yates, Peter.

In: The Journal of Chemical Physics, Vol. 66, No. 1, 1976, p. 298-302.

Research output: Contribution to journalArticle

Altmann, Julianna A. ; Csizmadia, I. ; Yates, Keith ; Yates, Peter. / An ab initio study of the rearrangement of carbonyl compounds to oxacarbenes. In: The Journal of Chemical Physics. 1976 ; Vol. 66, No. 1. pp. 298-302.
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