Short-lived quinonoid species from 5,6-dihydroxyindole dimers en route to eumelanin polymers: integrated chemical, pulse radiolytic, and quantum mechanical investigation

J Am Chem Soc. 2006 Dec 6;128(48):15490-8. doi: 10.1021/ja0650246.

Abstract

The transient species formed by oxidation of three dimers of 5,6-dihydroxyindole (1), a major building block of the natural biopolymer eumelanin, have been investigated. Pulse radiolytic oxidation of 5,5',6,6'-tetrahydroxy-2,4'-biindolyl (3) and 5,5',6,6'-tetrahydroxy-2,7'-biindolyl (4) led to semiquinones absorbing around 450 nm, which decayed with second-order kinetics (2k=2.8x10(9) and 1.4x10(9) M-1 s-1, respectively) to give the corresponding quinones (500-550 nm). 5,5',6, 6'-Tetrahydroxy-2,2'-biindolyl (2), on the other hand, furnished a semiquinone (lamdamax=480 nm) which disproportionated at a comparable rate (2k=3x10(9) M-1 s-1) to give a relatively stable quinone (lamdamax=570 nm). A quantum mechanical investigation of o-quinone, quinonimine, and quinone methide structures of 2-4 suggested that oxidized 2-4 exist mainly as 2-substituted extended quinone methide tautomers. Finally, an oxidation product of 3 was isolated for the first time and was formulated as the hydroxylated derivative 5 arising conceivably by the addition of water to the quinone methide intermediate predicted by theoretical analysis. Overall, these results suggest that the oxidation chemistry of biindolyls 2-4 differs significantly from that of the parent 1, whereby caution must be exercised before concepts that apply strictly to the mode of coupling of 1 are extended to higher oligomers.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Dimerization
  • Indoles / chemistry*
  • Melanins / chemistry*
  • Models, Molecular
  • Molecular Structure
  • Oxidation-Reduction
  • Polymers / chemistry*
  • Quantum Theory
  • Quinones / chemistry*
  • Spectrophotometry
  • Stereoisomerism
  • Structure-Activity Relationship
  • Time Factors

Substances

  • Indoles
  • Melanins
  • Polymers
  • Quinones
  • eumelanin
  • 5,6-dihydroxyindole