A comparative study on energetics and mechanism of the ene reaction

Ari Yliniemelä, Henrik Konschin, Lars-Olof Pietilä, Olle Teleman

Research output: Contribution to journalArticleScientificpeer-review

14 Citations (Scopus)

Abstract

The comparison between RHF and UMP2 optimizations, for the ene reaction, indicates that RHF level calculations can reproduce the transition state geometries of the higher level of theory accurately.
Also the UMP2//RHF activation energies are in very good agreement with UMP2//UMP2 results. The relatively inexpensive UMP2/6-31G∗//RHF/3-21G calculation for the reaction between propene and maleic anhydride reproduces the experimental activation energy within the experimental uncertainty.
The semiempirical AM1 method is suitable for preliminary studies of the ene reaction, but the UHF/AM1 level results should be taken with caution.
Original languageEnglish
Pages (from-to)173-177
JournalJournal of Molecular Structure: THEOCHEM
Volume334
Issue number2-3
DOIs
Publication statusPublished - 1995
MoE publication typeA1 Journal article-refereed

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Maleic Anhydrides
Uncertainty
Activation energy
activation energy
anhydrides
Geometry
optimization
geometry
propylene

Cite this

Yliniemelä, Ari ; Konschin, Henrik ; Pietilä, Lars-Olof ; Teleman, Olle. / A comparative study on energetics and mechanism of the ene reaction. In: Journal of Molecular Structure: THEOCHEM. 1995 ; Vol. 334, No. 2-3. pp. 173-177.
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abstract = "The comparison between RHF and UMP2 optimizations, for the ene reaction, indicates that RHF level calculations can reproduce the transition state geometries of the higher level of theory accurately. Also the UMP2//RHF activation energies are in very good agreement with UMP2//UMP2 results. The relatively inexpensive UMP2/6-31G∗//RHF/3-21G calculation for the reaction between propene and maleic anhydride reproduces the experimental activation energy within the experimental uncertainty. The semiempirical AM1 method is suitable for preliminary studies of the ene reaction, but the UHF/AM1 level results should be taken with caution.",
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A comparative study on energetics and mechanism of the ene reaction. / Yliniemelä, Ari; Konschin, Henrik; Pietilä, Lars-Olof; Teleman, Olle.

In: Journal of Molecular Structure: THEOCHEM, Vol. 334, No. 2-3, 1995, p. 173-177.

Research output: Contribution to journalArticleScientificpeer-review

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T1 - A comparative study on energetics and mechanism of the ene reaction

AU - Yliniemelä, Ari

AU - Konschin, Henrik

AU - Pietilä, Lars-Olof

AU - Teleman, Olle

N1 - Project code: BEL3014

PY - 1995

Y1 - 1995

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AB - The comparison between RHF and UMP2 optimizations, for the ene reaction, indicates that RHF level calculations can reproduce the transition state geometries of the higher level of theory accurately. Also the UMP2//RHF activation energies are in very good agreement with UMP2//UMP2 results. The relatively inexpensive UMP2/6-31G∗//RHF/3-21G calculation for the reaction between propene and maleic anhydride reproduces the experimental activation energy within the experimental uncertainty. The semiempirical AM1 method is suitable for preliminary studies of the ene reaction, but the UHF/AM1 level results should be taken with caution.

U2 - 10.1016/0166-1280(94)04030-V

DO - 10.1016/0166-1280(94)04030-V

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