互变异构体
卟啉
密度泛函理论
化学物理
对苯二酚
吸收(声学)
材料科学
分子模型
吸收光谱法
散射
生物系统
化学
计算化学
物理
光学
光化学
立体化学
有机化学
生物
作者
Efthimios Kaxiras,Argyrios Tsolakidis,George Zonios,Sheng Meng
标识
DOI:10.1103/physrevlett.97.218102
摘要
Melanin is a ubiquitous pigment in living organisms with multiple important functions, yet its structure is not well understood. We propose a structural model for eumelanin protomolecules, consisting of 4 or 5 of the basic molecular units (hydroquinone, indolequinone, and its tautomers), in arrangements that contain an inner porphyrin ring. We use time-dependent density functional theory to calculate the optical absorption spectrum of the structural model, which reproduces convincingly the main features of the experimental spectrum of eumelanin. Our model also reproduces accurately other important properties of eumelanin, including x-ray scattering data, its ability to capture and release metal ions, and the characteristic size of the protomolecules.
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