Abstract
Abstract The potential energy difference between all- trans -retinal and 11- cis -retinal, is calculated from a consideration of non-bonded interatomic potential functions and π electron energy. A series of trial geometric structures for 11- cis -retinal is investigated, each structure differing by rotation about one or more bonds. The minimum potential energy difference achieved is in good agreement with the enthalpy of isomerization of 11- cis -retinal. The structure corresponding to the potential energy minimum is twisted from planarity by 30° to 50° about both of the single bonds adjacent to the isomerized double bond.
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