An Extended INDO-CI Study on Protonated Retinal Schiff-Base

Tohru Sugimoto, Yoshio Kishi, Etsuro Ito, Hideo Suzuki

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Abstract

The bond lengths, bond orders, electron densities and optical absorption of the ground state of retinal forming a protonated Schiff-base linkage with a lysine residue (PRSB-Lys) are calculated using the extended INDO-CI molecular orbital method, and the result is compared with the previous one obtained by the π-electron approximation. It is, thus, shown that the π-electron system of PRSB-Lys is appreciably polarized, and that the σ – π interaction in PRSB-Lys is too large to be neglected when a C-C bond in its polyene chain is twisted. It is also shown that the negative counter point-charge exerts influence on the π-electron distribution in a similar way to that shown by the π-electron approximation.

Original languageEnglish
Pages (from-to)3780-3790
Number of pages11
Journaljournal of the physical society of japan
Volume59
Issue number10
DOIs
Publication statusPublished - 1990 Jan 1

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ASJC Scopus subject areas

  • Physics and Astronomy(all)

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