A first-principles density-functional calculation of the electronic and vibrational structure of the key melanin monomers

Powell, B. J., Baruah, T., Burnstein, N., Brake, K., McKenzie, Ross H., Meredith, P. and Pederson, M. R. (2004) A first-principles density-functional calculation of the electronic and vibrational structure of the key melanin monomers. Journal of Chemical Physics, 120 18: 8608-8615. doi:10.1063/1.1690758

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Author Powell, B. J.
Baruah, T.
Burnstein, N.
Brake, K.
McKenzie, Ross H.
Meredith, P.
Pederson, M. R.
Title A first-principles density-functional calculation of the electronic and vibrational structure of the key melanin monomers
Journal name Journal of Chemical Physics   Check publisher's open access policy
ISSN 0021-9606
Publication date 2004-01-01
Sub-type Article (original research)
DOI 10.1063/1.1690758
Open Access Status File (Publisher version)
Volume 120
Issue 18
Start page 8608
End page 8615
Total pages 8
Editor Donald Levy
Place of publication Lancaster
Publisher American Institute of Physics
Language eng
Subject 240201 Theoretical Physics
Abstract We report first-principles density-functional calculations for hydroquinone (HQ), indolequinone (IQ), and semiquinone (SQ). These molecules are believed to be the basic building blocks of the eumelanins, a class of biomacromolecules with important biological functions (including photoprotection) and with the potential for certain bioengineering applications. We have used the difference of self-consistent fields method to study the energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, HL. We show that HL is similar in IQ and SQ, but approximately twice as large in HQ. This may have important implications for our understanding of the observed broadband optical absorption of the eumelanins. The possibility of using this difference in HL to molecularly engineer the electronic properties of eumelanins is discussed. We calculate the infrared and Raman spectra of the three redox forms from first principles. Each of the molecules have significantly different infrared and Raman signatures, and so these spectra could be used in situ to nondestructively identify the monomeric content of macromolecules. It is hoped that this may be a helpful analytical tool in determining the structure of eumelanin macromolecules and hence in helping to determine the structure-property-function relationships that control the behavior of the eumelanins.
Keyword condensed matter physics
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Unknown

 
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Created: Wed, 11 Apr 2007, 21:29:29 EST by Kaye Eldridge on behalf of School of Mathematics & Physics