EXPERIMENTAL-DETERMINATION OF THE ACTIVATION PARAMETERS AND STEREOSELECTIVITIES 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/

Experimental activation parameters for the intramolecular Diels-Alder reactions of 1,3,8-nonatriene, 1,3,9-decatriene, and 1,3,10-undecatrie ne have been measured, and the Monte Carlo-Jumping between Wells/Stoch astic Dynamics [MC(JBW)/SD] method, which gives relative free energies of activation, was tested as a means to predict stereoselectivities. The predictions are compared to experimental results, and to predictio ns from quantum and molecular mechanics methods.