Effect of stacking and redox state on optical absorption spectra of melanins -- comparison of theoretical and experimental results |
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Authors: | Stark Klaus B Gallas James M Zajac Gerry W Golab Joseph T Gidanian Shirley McIntire Theresa Farmer Patrick J |
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Affiliation: | Accelrys Incorporated, 1042 Kress Street, Houston, Texas 77020, USA. kstark@accelrys.com |
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Abstract: | In this work the effect of aggregation and oxidation on the optical absorption of eumelanin oligomeric sheets is investigated by applying quantum mechanics and atomistic simulation studies to a simplified eumelanin structural model that includes 1-3 sheets of hexameric oligomer sheets. The oligomeric hypothesis is supported by AFM characterizations of synthetic eumelanins, formed by auto-oxidation or electrochemical oxidation of dihydroxyindole (DHI). Comparison of calculated absorption spectra to experimental spectra demonstrates a red shift in absorption with oxidation and stacking of the eumelanin and validates the theoretical results. |
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