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Merging of 4+2 and 2+4 cycloaddition paths in the regiospecific dimerization of methacrolein. A case of concerted crypto-diradical cycloaddition

โœ Scribed by Lucio Toma; Silvano Romano; Paolo Quadrelli; Pierluigi Caramella


Book ID
104230954
Publisher
Elsevier Science
Year
2001
Tongue
French
Weight
127 KB
Volume
42
Category
Article
ISSN
0040-4039

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๐Ÿ“œ SIMILAR VOLUMES


Merging and bifurcation of 4+2 and 2+4 c
โœ Paolo Quadrelli; Silvano Romano; Lucio Toma; Pierluigi Caramella ๐Ÿ“‚ Article ๐Ÿ“… 2002 ๐Ÿ› Elsevier Science ๐ŸŒ French โš– 226 KB

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