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Diels-Alder reactions: An assessment of quantum chemical procedures.

Authors :
Barone, Vincenzo
Arnaud, Roger
Source :
Journal of Chemical Physics. 6/1/1997, Vol. 106 Issue 21, p8727. 6p. 7 Diagrams, 2 Charts, 5 Graphs.
Publication Year :
1997

Abstract

Computes the kinetic and thermodynamic properties for the Diels-Alder reactions of butadiene with ethylene, formaldehyde and thioformaldehyde. Quantum chemical principles included in the properties; Presence of heteroatoms; Extension of basis sets and inclusion of most of the dynamical correlation.

Subjects

Subjects :
*DIELS-Alder reaction
*QUANTUM chemistry
*BUTADIENE
*ETHYLENE
*FORMALDEHYDE

Details

Language :
English
ISSN :
00219606
Volume :
106
Issue :
21
Database :
Academic Search Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
4283801
Full Text :
https://doi.org/10.1063/1.473933
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