dorsal/arxiv
View Schema5,6-dihydroxyindole-2-carboxylic acid (DHICA): a First Principles Density-Functional Study
| Authors | B. J. Powell |
|---|---|
| Categories | |
| ArXiv ID | q-bio/0408018 |
| URL | https://arxiv.org/abs/q-bio/0408018 |
| DOI | 10.1016/j.cplett.2004.12.010 |
| Journal | Chem. Phys. Lett. 402, 111 (2005). |
Abstract
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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"abstract": "We report first principles density functional calculations for\n5,6-dihydroxyindole-2-carboxylic acid (DHICA) and several reduced forms. DHICA\nand 5,6-dihydroxyindole (DHI) are believed to be the basic building blocks of\nthe eumelanins. Our results show that carboxylation has a significant effect on\nthe physical properties of the molecules. In particular, the relative\nstabilities and the HOMO-LUMO gaps (calculated with the $\\Delta$SCF method) of\nthe various redox forms are strongly affected. We predict that, in contrast to\nDHI, the density of unpaired electrons, and hence the ESR signal, in DHICA is\nnegligibly small.",
"arxiv_id": "q-bio/0408018",
"authors": [
"B. J. Powell"
],
"categories": [
"q-bio.BM",
"cond-mat.mtrl-sci",
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"physics.bio-ph",
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],
"doi": "10.1016/j.cplett.2004.12.010",
"journal_ref": "Chem. Phys. Lett. 402, 111 (2005).",
"title": "5,6-dihydroxyindole-2-carboxylic acid (DHICA): a First Principles Density-Functional Study",
"url": "https://arxiv.org/abs/q-bio/0408018"
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