Electronic Structure and Isomerism in Allene

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Abstract
A Pariser—Parr—Pople-type calculation has been carried out to determine the energies of the electronic states in two conformations of allene, one where the hydrogens on the terminal carbons lie in orthogonal planes and the other where they are coplanar. Using group theory, correlation diagrams have been constructed; and it is predicted that, on excitation to the lowest triplet, the molecule should rotate to the planar isomer.