Electronic structure of b-propiolactone (2-oxetanone) and of some of 3- and 4-substituted-2-oxetanones

Alfred F. Noels; J. J. Herman; Philippe Teyssié; Jean-Marie André; Joseph Delhalle; Joseph Fripiat

doi:10.1016/0166-1280(84)80013-5

Electronic structure of b-propiolactone (2-oxetanone) and of some of 3- and 4-substituted-2-oxetanones

Alfred F. Noels, J. J. Herman, Philippe Teyssié, Jean-Marie André, Joseph Delhalle, Joseph Fripiat

Research output: Contribution to journal › Article

Abstract

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.

Original language	English
Pages (from-to)	293-303
Number of pages	11
Journal	Journal of Molecular Structure: THEOCHEM
Volume	109
Issue number	3-4
DOIs	https://doi.org/10.1016/0166-1280(84)80013-5
Publication status	Published - 1984

Access to Document

10.1016/0166-1280(84)80013-5

Cite this

@article{3eaef66101c94a4bb201c09ae8310ceb,

title = "Electronic structure of b-propiolactone (2-oxetanone) and of some of 3- and 4-substituted-2-oxetanones",

abstract = "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.",

author = "Noels, {Alfred F.} and Herman, {J. J.} and Philippe Teyssi{\'e} and Jean-Marie Andr{\'e} and Joseph Delhalle and Joseph Fripiat",

year = "1984",

doi = "10.1016/0166-1280(84)80013-5",

language = "English",

volume = "109",

pages = "293--303",

journal = "Journal of Molecular Structure: THEOCHEM",

issn = "0166-1280",

publisher = "Elsevier",

number = "3-4",

}

TY - JOUR

T1 - Electronic structure of b-propiolactone (2-oxetanone) and of some of 3- and 4-substituted-2-oxetanones

AU - Noels, Alfred F.

AU - Herman, J. J.

AU - Teyssié, Philippe

AU - André, Jean-Marie

AU - Delhalle, Joseph

AU - Fripiat, Joseph

PY - 1984

Y1 - 1984

N2 - 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.

AB - 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.

U2 - 10.1016/0166-1280(84)80013-5

DO - 10.1016/0166-1280(84)80013-5

M3 - Article

SN - 0166-1280

VL - 109

SP - 293

EP - 303

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 3-4

ER -

Electronic structure of b-propiolactone (2-oxetanone) and of some of 3- and 4-substituted-2-oxetanones

Abstract

Access to Document

Fingerprint

Cite this