✍ Scribed by Branko S. Jursic
No coin nor oath required. For personal study only.
Semiempirical and density functional theory computational studies were carried out with the target determining the reactivity of five membered heterocycles with heteroatoms in the 1 and 3 positions as dienes for Diels‐Alder reactions. The relative reactivity was evaluated in their reaction with acetylene, ethylene, and cyclopropene as dienophiles for cycloaddition. Qualitative criteria such as uniformity of heterocycle bond orders, change of bond orders and frontier molecular orbital energies in transformation of reactants into transition state structures were used to determine the relative reactivity in comparison with furan. These results are compared with the computed activation barriers as well as with experimental findings, where available. If cycloaddition is feasible with these heterocycles, a new synthetic transformation of simple organic compounds to valuable prostaglandin derivatives can be accomplished.
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