The electronic structure of β-propiolactone (2-oxetanone) and of some 3- and 4-substituted 2-oxetanones

[en] STO-3G calculations were performed on several 4-substituted 2-oxetanones (β-lactones), with the aim of rationalizing their very different chemical stabilities. A direct correlation was found between the relative thermal stabilities of the substituted β-lactones and the respective energies of their HOMO and LUMO. © 1984.

Disciplines :

Chemistry

Author, co-author :

Noels, Alfred ; Université de Liège - ULiège > Relations académiques et scientifiques (Sciences)

Herman, J. J.; Laboratoire de Chimie Macromoléculaire et de Catalyse Organique, Université de Liège, Sart-Tilman, B-4000 Liège, Belgium

Teyssié, Philippe ; Université de Liège - ULiège > Relations académiques et scientifiques (Sciences)

André, Jean-Marie; Université de Namur - UNamur

Delhalle, J.; Laboratoire de Chimie Théorique Appliquée, Facultés Universitaires Notre-Dame de la Paix, B-5000 Namur, Belgium

Fripiat, J. G.; Laboratoire de Chimie Théorique Appliquée, Facultés Universitaires Notre-Dame de la Paix, B-5000 Namur, Belgium

Language :

English

Title :

The electronic structure of β-propiolactone (2-oxetanone) and of some 3- and 4-substituted 2-oxetanones

Publication date :

1984

Journal title :

Journal of Molecular Structure: Theochem

ISSN :

0166-1280

Publisher :

Elsevier, Netherlands

Volume :

109

Issue :

3-4

Pages :

293-303

Peer reviewed :

Peer Reviewed verified by ORBi

Available on ORBi :

since 14 December 2019

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Bibliography

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