Why Does Cyclobutane-1,2,3,4-tetraone Have a Triplet Ground State

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• Professor Wes Borden, University of North Texas
• Wednesday 22 May 2013, 14:15-15:15
• Department of Chemistry, Cambridge, Pfizer lecture theatre.

If you have a question about this talk, please contact Aron Cohen.

As predicted,1 cyclobutane-1,2,3,4-tetraone, (CO)4, has been found by negative ion photo-electron spectroscopy (NIPES) to have a triplet ground state.2 Why does this apparently unexceptional organic molecule have a ground state with two unpaired electrons? Which, if any, other members of the (CO)n series are calculated to have a triplet ground state? Is (CS)4 or (CSe)4 predicted to have a triplet ground state? What are the factors that control the spin of the ground state of these molecules? All of these questions have been addressed by a combination of qualitative MO theory and quantitative electronic structure calculations;3,4 and the predictions, made by the calculations, have been tested by NIPES .

This talk is part of the Theory - Chemistry Research Interest Group series.

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