Electronic and optical properties of nanometer-sized chromophores in bacterial cellulose

Kumar A;CAPPELLINI, GIANCARLO;CARDIA, ROBERTO

2016-01-01

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Abstract

We present a computational investigation on the electronic and optical properties of the principal chromophores found in bacterial cellulose (BC). We focus on the three key structures that were isolated from aged BC: (A) 2,5Dihydroxy[ 1,4]benzoquinone, (B) 5,8Dihydroxy[ 1,4]naphthoquinone (C) 2,5Dihydroxyacetophenone, while (D) p-benzoquinone was used as a reference structure. For all the isolated molecules, we performed allelectrons Density Functional Theory (DFT) and Time Dependent DFT (TDDFT) calculations with a localized Gaussian basisset and the hybrid exchangecorrelation functionals B3LYP and PBE0. We computed and analyzed their electronic and optical properties and compare with available experimental data.