Abstract
Hula-twist (HT) motion of tZt-penta-2,4-dieniminium (PDI) on the S 1 surface is studied on the basis of complete active space self-consistent field (CASSCF) theory. An S 1/S 0 crossing region (a segment of the S 1/S 0 conical intersection hyperline) along a HT coordinate (simultaneous rotation of the central double bond and an adjacent single bond) is characterized. One-dimensional relaxed scan calculation along the postulated HT coordinate shows no barrier up to the S 1/S 0 crossing region, suggesting the possible involvement of the HT process in a fast photochemical reaction in constrained states.
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