On the photochromic properties of dithienylethenes grafted on gold clusters

Using ab initio spectroscopic tools, we have investigated the structural and electronic properties of a photochromic molecule grafted on a Au13 cluster. To simulate the electronic absorption spectra of this hybrid system, we relied on a (Time-Dependent) Density Functional Theory protocol. It is shown that this TD-DFT procedure combined with an analysis of the virtual molecular orbitals implied in the UV absorption bands provide insights into the loss or preservation of the photochromic properties of the organic switch after attachment to the metallic cluster.