Theoretical Studies on Hetero Diels-Alder Reactions of Sulfur Diimides

초록

The gas-phase hetero Diels-Alder cycloaddition reactions of sulfur diimides, HN=S+-N-X where X=CH3, H, Cl, CN and NO2, with 1,3-butadiene are investigated theoretically at the B3LYP/6-31G* level. The most stable isomers of sulfur diimides have Z,Z-forms which are more stable than the least stable E,E-forms by 6~11 kcalmol-1.