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• W2079854501 abstract "Abstract A new approach for the evaluation of activation energies of the Diels-Alder reaction has been introduced. The geometries of the reactants and transition structures for the addition of ethylene, acrylonitrile and 1,1-dicyanoethylene to cyclopentadiene were generated with the AM1 semiempirical method, and energies are evaluated with the Becke3LYP hybrid DFT method by using the 6-31G(d) and 6-311G(2d,2p) basis sets. These energies are also estimated on Beck e3LYP/6-31G(d) generated structures. The results obtained are compared with the experimental data and the suitability of this approach is discussed." @default.
• W2079854501 created "2016-06-24" @default.
• W2079854501 creator A5024278314 @default.
• W2079854501 date "1995-12-01" @default.
• W2079854501 modified "2023-09-27" @default.
• W2079854501 title "Comparison of AM1 and density functional theory generated transition state structures and activation energies for cyanoalkenes addition to cyclopentadiene" @default.
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• W2079854501 doi "https://doi.org/10.1016/0166-1280(95)04340-3" @default.
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