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• W2006479108 endingPage "6026" @default.
• W2006479108 startingPage "6018" @default.
• W2006479108 abstract "Transition structures, energetics, and nucleus-independent chemical shifts (NICS) for Cope rearrangements of cis-2,3-divinylaziridine (1N), cis-2,3-divinyloxirane (1O), cis-2,3-divinylphosphirane (1P), and cis-2,3-divinylthiirane (1S), leading to 4,5-dihydro-1H-azepine (3N), 4,5-dihydrooxepine (3O), 4,5-dihydro-1H-phosphepine (3P), and 4,5-dihydrothiepine (3S), respectively, are reported at the (U)B3LYP/6-31G level and compared to those of cis-1,2-divinylcyclopropane (1C). The minimum energy path for all rearrangements proceeds through an endo-boatlike, aromatic transition structure. The predicted activation barriers increase in the order of 1C < 1N < 1O < 1P < 1S, which agrees qualitatively with the decreasing ring strain order of reference compounds (cyclopropane > aziridine > oxirane > phosphirane > thiirane). The exothermicities for these rearrangements decrease in the order of 1N > 1O > 1C > 1P > 1S. If the place of 1C in this sequence is ignored, the decreasing reaction exothermicity order correlates well with the increasing activation barrier order and with decreasing strain order of reference compounds. NICS values calculated for transition structures are typical of highly aromatic transition structures of thermally allowed pericyclic reactions." @default.
• W2006479108 created "2016-06-24" @default.
• W2006479108 creator A5063787840 @default.
• W2006479108 date "2005-06-04" @default.
• W2006479108 modified "2023-10-03" @default.
• W2006479108 title "A Comparison of the Cope Rearrangements of <i>cis</i>-1,2-Divinylcyclopropane, <i>cis</i>-2,3-Divinylaziridine, <i>cis</i>-2,3-Divinyloxirane, <i>cis</i>-2,3-Divinylphosphirane, and <i>cis-</i>2,3-Divinylthiirane: A DFT Study" @default.
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