Luigi Zorcolo
Electronic and optical properties of nanometer-sized chromophores in bacterial cellulose
Kumar A;CAPPELLINI, GIANCARLO;CARDIA, ROBERTO
2016-01-01
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.