Ab initio study on thermal dissociation of diazo compounds

Fei Wang, Mitchell A. Winnik, Michael R. Peterson, I. Csizmadia

Research output: Article

10 Citations (Scopus)

Abstract

The thermal dissociation processes of diazomethane and 2-diazo-1-acetaldehyde were studied by ab initio computations with 3-21G and 6-31G* basis sets, using the CN bond as the reaction axis. The geometries were optimized, and the correlation energies were taken into account by doing a single-point, fourth-order Møller-Plesset calculation (MP4//6-31G*). The results show that, owing to the substitution of the carbonyl group, the N-C-C group is no longer a linear structure. The corresponding dissociation process is more like a "single-bond breakage", and a negative dissociation energy was calculated from SCF plus correlation energies, which means that this dissociation process is energetically favourable.

Original languageEnglish
Pages (from-to)203-210
Number of pages8
JournalJournal of Molecular Structure: THEOCHEM
Volume232
Issue numberC
DOIs
Publication statusPublished - júl. 26 1991

Fingerprint

Diazomethane
thermal dissociation
Acetaldehyde
Hot Temperature
dissociation
acetaldehyde
self consistent fields
energy
substitutes
Substitution reactions
geometry
Geometry
single bond
diazo-2

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Ab initio study on thermal dissociation of diazo compounds. / Wang, Fei; Winnik, Mitchell A.; Peterson, Michael R.; Csizmadia, I.

In: Journal of Molecular Structure: THEOCHEM, Vol. 232, No. C, 26.07.1991, p. 203-210.

Research output: Article

Wang, Fei ; Winnik, Mitchell A. ; Peterson, Michael R. ; Csizmadia, I. / Ab initio study on thermal dissociation of diazo compounds. In: Journal of Molecular Structure: THEOCHEM. 1991 ; Vol. 232, No. C. pp. 203-210.
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