The focus of this tetraradical study is on the cyclization of tetraethynylethene, specifically on whether it tends to cyclize via a 1,5 or 1,6 path. Preliminary scans of the potential energy surface were conducted using the computationally efficient B3LYP/6-G31** method followed by further refinement using highly correlated single- and multi-reference wavefunction techniques available in the Q-Chem software package.  Singlet, triplet and quintet spin states were explored.  Based on our preliminary evidence, the 1,5 and 1,6 cyclizations are likely to be competitive. Current data suggests that the cyclization has multiple steps whereby the enediynes cyclize in succession, rather than simultaneously. Additional studies of the excited states of the tetraradical product have also been explored using the Columbus software package.

Quantum mechanical studies of tetraradical formations involving a double Bergman cyclization

246th National Meeting (2013)

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