A comparative study on energetics and mechanism of the Ene reaction

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

doi:10.1016/0166-1280(94)04030-V

A comparative study on energetics and mechanism of the Ene reaction

Ari Yliniemelä (Corresponding Author), Henrik Konschin, Lars-Olof Pietilä, Olle Teleman

VTT Technical Research Centre of Finland

University of Helsinki

Research output: Contribution to journal › Article › Scientific › peer-review

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 language	English
Pages (from-to)	173-177
Journal	Journal of Molecular Structure
Volume	334
Issue number	2-3
DOIs	https://doi.org/10.1016/0166-1280(94)04030-V
Publication status	Published - 1994
MoE publication type	A1 Journal article-refereed

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title = "A comparative study on energetics and mechanism of the Ene reaction",

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.",

author = "Ari Yliniemel{\"a} and Henrik Konschin and Lars-Olof Pietil{\"a} and Olle Teleman",

year = "1994",

doi = "10.1016/0166-1280(94)04030-V",

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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

PY - 1994

Y1 - 1994

N2 - 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.

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

M3 - Article

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VL - 334

SP - 173

EP - 177

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

IS - 2-3

ER -

A comparative study on energetics and mechanism of the Ene reaction

Abstract

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