On the Optical Absorption of Protonated Retinal Schiff-Base with Torsion about Some Bonds in the Polyene Chain

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  • Wada Naohisa
    Department of Physics of General Education, School of Engineering, Toyo University
  • Ura Toshiro
    Department of Physics, School of Science and Engineering, Waseda University
  • Suzuki Hideo
    Department of Physics, School of Science and Engineering, Waseda University

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  • On the Optical Absorption of Protonated

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We calculate the effect of torsion about one single or double bond on the optical absorption of isolated PRSB (protonated reginal Schiff-base), according to our LCAO–ASMO–SCF–CI method for π-electrons. We also calculate the wavelength λmax of absorption maximum of PRSB interacting with negative point charge e, as a function of the angles of torsion about C12–C13, C14–C15, C11=C12 and C13=C14 bonds. It is found for isolated PRSB that a small torsion about one single (double) bond makes λmax shift to shorter (longer) wavelengths except the case about C14–C15 bond, and that the λmax is assigned to S0–S1 transition in either case. It is also found that, for any conformation of isolated PRSB with torsion about one bond, the oscillator strength of absorption maximum is weaker than that of PRSB in all-trans or cis form. The same characteristics are also found for [PRSB+e] system with small angles of torsion.

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