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A theoretical aspect on the thermal isomerization of cyclooctatetraene to semibullvalene

✍ Scribed by Hiizu Iwamura

Book ID
104246659
Publisher
Elsevier Science
Year
1973
Tongue
French
Weight
203 KB
Volume
14
Category
Article
ISSN
0040-4039

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Theoretical study of the thermal isomerization of fulvene to benzene
✍ L. K. Madden; A. M. Mebel; M. C. Lin; C. F. Melius πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 595 KB

The potential energy surface for the thermal isomerization of fulvene to benzene was studied by modified Gaussian-2 (G2M) and the bond additivity-corrected fourth-order perturbation Mgller-Plesset (BAC-MP4) methods. Three isomerization pathways were investigated. One involves the intermediate preful