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- W2016172733 abstract "The electronic factors influencing the competition between C2−C7 (Myers−Saito) and C2−C6 (Schmittel) cyclizations of 1,2,4-heptatrien-6-yne and 1-ethynyl-2-propadienylbenzene are investigated using Becke3LYP/6-31G* calculations. The relative energies of the biradical products formed upon cyclization are calculated using a simple bond additivity estimate and by direct calculation. Both approaches predict that benzannulation stabilizes the bis-dehydromethylfulvene biradical that forms upon C2−C6 cyclization with respect to the biradical that forms upon C2−C7 cyclization by ca. 10 kcal/mol. Transition state calculations predict that benzannulation decreases the barrier for C2−C6 cyclization, relative to that for C2−C7 cyclization, by 2.3 kcal/mol. The results suggest that benzannulation plays an important role in promoting C2−C6 cyclization." @default.
- W2016172733 created "2016-06-24" @default.
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- W2016172733 date "2000-09-01" @default.
- W2016172733 modified "2023-10-16" @default.
- W2016172733 title "A Density Functional Molecular Orbital Study of the C<sup>2</sup>−C<sup>7</sup> and C<sup>2</sup>−C<sup>6</sup> Cyclization Pathways of 1,2,4-Heptatrien-6-ynes. The Role of Benzannulation" @default.
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- W2016172733 doi "https://doi.org/10.1021/ja002050+" @default.
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