Combined quantum chemical and MM-approach to the endo/exo selectivity of Diels-Alder reactions in polar media

Schlachter I, Mattay J, Suer J, Howeler U, Wurthwein G, Wurthwein EU (1997)
Tetrahedron 53(1): 119-132.

Journal Article | Published | English

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Abstract
The endolexo selectivity of Diels-alder reactions in water and methanol is studied with semiempirical methods using the SCRF approach and a combined quantum chemical (transition state) and molecular mechanics (solvent molecules) method (QC/MM) to determine the effect of protic solvents on the transition slate energies. Evidently, the number of hydrogen bonds that causes strong Coulomb interaction, discriminates heals of formation of transition stales. The results indicate that the s-cis/s-trans conformation of acrylates controls the endolexo selectivity. Copyright (C) 1996 Elsevier Science Ltd
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Schlachter I, Mattay J, Suer J, Howeler U, Wurthwein G, Wurthwein EU. Combined quantum chemical and MM-approach to the endo/exo selectivity of Diels-Alder reactions in polar media. Tetrahedron. 1997;53(1):119-132.
Schlachter, I., Mattay, J., Suer, J., Howeler, U., Wurthwein, G., & Wurthwein, E. U. (1997). Combined quantum chemical and MM-approach to the endo/exo selectivity of Diels-Alder reactions in polar media. Tetrahedron, 53(1), 119-132.
Schlachter, I., Mattay, J., Suer, J., Howeler, U., Wurthwein, G., and Wurthwein, E. U. (1997). Combined quantum chemical and MM-approach to the endo/exo selectivity of Diels-Alder reactions in polar media. Tetrahedron 53, 119-132.
Schlachter, I., et al., 1997. Combined quantum chemical and MM-approach to the endo/exo selectivity of Diels-Alder reactions in polar media. Tetrahedron, 53(1), p 119-132.
I. Schlachter, et al., “Combined quantum chemical and MM-approach to the endo/exo selectivity of Diels-Alder reactions in polar media”, Tetrahedron, vol. 53, 1997, pp. 119-132.
Schlachter, I., Mattay, J., Suer, J., Howeler, U., Wurthwein, G., Wurthwein, E.U.: Combined quantum chemical and MM-approach to the endo/exo selectivity of Diels-Alder reactions in polar media. Tetrahedron. 53, 119-132 (1997).
Schlachter, I, Mattay, Jochen, Suer, J, Howeler, U, Wurthwein, G, and Wurthwein, EU. “Combined quantum chemical and MM-approach to the endo/exo selectivity of Diels-Alder reactions in polar media”. Tetrahedron 53.1 (1997): 119-132.
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