Experimental determination of the activation parameters and stereoselectives of the intramolecular Diels-Alder reactions of 1,3,8-nonatriene, 1,3,9-decatriene, and 1,3,10-undecatriene and transition state modeling with the Monte Carlo-jumping between wells/molecular dynamics method

The activation parameters for the synthesis of cis and trans products in the intramolecular Diels-Alder reactions of nonatriene, decatriene and undecatriene were obtained. The activation enthalpies for the reactions of nonatriene and decatriene were similar to that of the butadiene/ethylene intermolecular Diels-Alder reaction while the barrier for undecatriene is a few kilocalories per mole higher.