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• W2013473498 abstract "Diels-Alder cycloaddition of s-trans-1,3-butadiene (1) should yield trans-cyclohexene (7), just as reaction of the s-cis conformer gives cis-cyclohexene (9). Investigation of this long-overlooked process with Hartree-Fock, Moller-Plesset, CASSCF, and DFT methods yielded in every case a C(2)-symmetric concerted transition state. At the B3LYP/6-31G (+ZPVE) level, this structure is predicted to be 42.6 kcal/mol above reactants, while the overall reaction is endothermic by 16.7 kcal/mol. A stepwise diradical process has been studied by UBLYP/6-31G theory and found to have barriers of 35.5 and 17.7 kcal/mol for the two steps. Spin correction lowers these values to 30.1 and 13.0 kcal/mol. The barrier to pi-bond rotation in cis-cyclohexene (9) is predicted (B3LYP theory) to be 62.4 kcal/mol, with trans-cyclohexene (7) lying 53.3 kcal/mol above cis isomer 9. Results suggest that pi-bond isomerization and concerted reaction may provide competitive routes for Diels-Alder cycloreversion. It is concluded that full understanding of the Diels-Alder reaction requires consideration of both conformers of 1,3-butadiene." @default.
• W2013473498 created "2016-06-24" @default.
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• W2013473498 date "2000-09-26" @default.
• W2013473498 modified "2023-09-26" @default.
• W2013473498 title "Conformational Selectivity in the Diels−Alder Cycloaddition: Predictions for Reactions of <i>s-trans</i>-1,3-Butadiene" @default.
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• W2013473498 doi "https://doi.org/10.1021/jo000916o" @default.
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