A First Principles Density-Functional Calculation of the Electronic and Vibrational Structure of the Key Melanin Monomers

Details A First Principles Density-Functional Calculation of the Electronic and Vibrational Structure of the Key Melanin Monomers A First Principles Density-Functional Calculation of the Electronic and Vibrational Structure of the Key Melanin Monomers

2004-01-23

arxiv.org/abs/q-bio/0401030v1

J. Chem. Phys. 120, 8608 (2004)

Biology

Quantitative Biology

Biomolecules

10 pages, 7 figures

Scientific paper

10.1063/1.1690758

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 bio-macromolecules with important biological functions (including photoprotection) and with potential for certain bioengineering applications. We have used the DeltaSCF (difference of self consistent fields) method to study the energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), Delta_HL. We show that Delta_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 broad band optical absorption of the eumelanins. The possibility of using this difference in Delta_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 non-destructively 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 behaviour of the eumelanins.

Affiliated with

Also associated with

No associations

Rating

A First Principles Density-Functional Calculation of the Electronic and Vibrational Structure of the Key Melanin Monomers does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with A First Principles Density-Functional Calculation of the Electronic and Vibrational Structure of the Key Melanin Monomers, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and A First Principles Density-Functional Calculation of the Electronic and Vibrational Structure of the Key Melanin Monomers will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-8100