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

高分子 化学 对苯二酚 单体 拉曼光谱 分子 密度泛函理论 计算化学 化学物理 分子轨道 混合功能 红外线的 物理 有机化学 聚合物 光学 生物化学
作者
B. J. Powell,Tunna Baruah,Noam Bernstein,K. Brake,Ross H. McKenzie,Paul Meredith,Mark R. Pederson
出处
期刊:Journal of Chemical Physics [American Institute of Physics]
卷期号:120 (18): 8608-8615 被引量:156
标识
DOI:10.1063/1.1690758
摘要

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.
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