engleski

DFT Studies of 8p, 6p-Electrocyclizations of Benzooctatetraenes and Benzodecapentaenes

The 8p, 6p-electrocyclization processes of substituted conjugated tetraenes and pentaenes were investigated by quantum-chemical calculations - density functional (DFT) methods. Reactivity of substituted octatraenes with double bond incorporated into the benzene ring in which substituents are positioned at various position(s) of conjugated polyenes was studied. Influence of terminal substituents on reaction mechanism and the product endo/exo selectivity was also established.

Pericyclic reactions ; electrocyclization ; octatetraenes ; reaction mechanism ; quantum-chemical calculations

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