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- W2093243552 abstract "Theoretical and experimental studies are presented about π-facial selectivities in Diels–Alder reactions of 5-substituted cyclopentadienes (1). The HOMO and the NHOMO of 1 were readily predicted from the orbital mixing rule to be distorted to favor the syn- and anti-attack, respectively. The frontier orbital is dependent on the n-orbital energy (en) of the substituent relative to the π-HOMO energy (eπ) of the diene. For eπ > en, the syn π-facial selectivity is predicted since the HOMO contains the diene π-HOMO as the main component. For eπ < en, the anti π-facial selectivity is predicted since the π-HOMO most contributes to the NHOMO. For e π en, the loss of π-facial selectivity is predicted since the HOMO and the NHOMO both contribute to the reaction. The qualitative theory was examined by ab initio molecular orbital calculation on 1 (X = NH2, PH2, AsH2, OH, SH, SeH, F, Cl, and Br) and PM3 calculation of the activation energies on Diels-Alder reactions of 1 (X = NH2, PH2, AsH2, SbH2, OH, SH, SeH, TeH, F,..." @default.
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- W2093243552 date "1993-11-01" @default.
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- W2093243552 title "π-Facial Selectivity in the Diels–Alder Reaction of 5-Substituted 1,3-Cyclopentadienes" @default.
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