Complex thermal behavior of 11-cis-retinal, the ligand of the visual pigments

J Org Chem. 2009 Feb 6;74(3):1007-13. doi: 10.1021/jo801899k.

Abstract

Upon heating to 80 degrees C, 11-cis-retinal yields a mixture of all-trans-retinal and 13-cis-retinal. This isomerization has been studied by means of density functional theory methods, and the computational results suggest a close competition between two mechanisms of very different nature. A classical internal rotation around the C11-C12 cis double bond, via a diradical transition state, accounts for the formation of the all-trans isomer. An intricate sequence of pericyclic reactions, namely a reversible [1,7]-H sigmatropic shift and a reversible 6-pi-oxa-electrocyclic reaction, is responsible for the formation of 13-cis-retinal. Experiments using 11-cis-retinal labeled with deuterium at C19 confirmed the mechanistic proposal and also revealed an unprecedented outcome on the product composition of isotopologues.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Hot Temperature
  • Isomerism
  • Kinetics
  • Ligands
  • Magnetic Resonance Spectroscopy / methods
  • Models, Molecular
  • Molecular Conformation
  • Retinaldehyde / chemistry*
  • Rhodopsin / chemistry
  • Thermodynamics

Substances

  • Ligands
  • Rhodopsin
  • Retinaldehyde