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.

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

Kumar A;CAPPELLINI, GIANCARLO;CARDIA, ROBERTO
2016

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.
Electronic and optical properties of biomolecules
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11584/191191
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