Abstract
To examine the effect of methyl groups on the optical absorption of retinal in ethanol solution, the π-electronic states of desmethyl retinals are calculated by extending our previous LCAO-ASMO-SCF-CI method to include 2 p z - and pseudo π-orbitals in methyl branches of polyene chain. The effect of ethanol solvent is also taken into account in the two ways: (1) the effect is assumed to be implicitly included into the parameters of calculation; (2) the interaction of retinal with its neighboring ethanol molecule is explicitly calculated regarding ethanol as a point-dipole. It is thus shown that the observed λ max 's of desmethyl retinals with all- trans , 9- cis or 11- cis form can reasonably be explained by taking account of the change in structure due to the substitution of methyl group(s) by hydrogen atoms.
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