Merging and bifurcation of 4+2 and 2+4 c
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Paolo Quadrelli; Silvano Romano; Lucio Toma; Pierluigi Caramella
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Article
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2002
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Elsevier Science
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French
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The dimerization of butadiene has been explored by using DFT methods at the B3LYP level with the 6-311+G\*\* basis set. A concerted bispericyclic TS for the endo pathway and a concerted pericyclic TS for the exo pathway are the lowest passes for the dimerization and occur at almost the same energy t