Potential Energy- Sheets for the nπ* and ππ* Triplet States of Acrolein

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Abstract
The energy of the nπ* and ππ* triplet states of acrolein as a function of the twist of the CH2 terminal groups and relaxation of the three skeletal σ bonds has been investigated in an "ab initio" self-consistent field formalism. The potential energy sheets of these triplets show that the cis photoadducts of cyclic enones may arise from "planar, relaxed" triplet states whereas the trans photoadducts are given by "twisted, unrelaxed" triplet states.

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