Abstract
Ab initio Hartree-Fock SCF calculations have been performed to study the ring conformation in retinal. The potential energy surface for rotation around the 6-s-bond is studied in an analogue for retinal (β-ionylidene ring with an ethylenic branch). The results indicate two stable skewed s-cis conformations: one at 58.5 ° above the plane and the other at 65.0° below the plane. The planar s-trans conformation is predicted to be a transition state for the isolated chromophore. The barrier for interconversion from one skewed s-cis to the other is calculated to be 18.9 kJ mol −1 if the transition state corresponds to planar s-cis and 21.7 kJ mol −1 if the transition state corresponds to the planar s-trans conformation.
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