5,6-dihydroxyindole-2-carboxylic acid (DHICA): a First Principles Density-Functional Study

Details 5,6-dihydroxyindole-2-carboxylic acid (DHICA): a First Principles Density-Functional Study 5,6-dihydroxyindole-2-carboxylic acid (DHICA): a First Principles Density-Functional Study

2004-08-24

arxiv.org/abs/q-bio/0408018v1

Chem. Phys. Lett. 402, 111 (2005).

Biology

Quantitative Biology

Biomolecules

5 pages, 2 figures

Scientific paper

10.1016/j.cplett.2004.12.010

We report first principles density functional calculations for 5,6-dihydroxyindole-2-carboxylic acid (DHICA) and several reduced forms. DHICA and 5,6-dihydroxyindole (DHI) are believed to be the basic building blocks of the eumelanins. Our results show that carboxylation has a significant effect on the physical properties of the molecules. In particular, the relative stabilities and the HOMO-LUMO gaps (calculated with the $\Delta$SCF method) of the various redox forms are strongly affected. We predict that, in contrast to DHI, the density of unpaired electrons, and hence the ESR signal, in DHICA is negligibly small.

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