Abstract
We propose herein initial results to develop optimum redox mediators by the combination of computational simulation and catalytic functionalization of the core structure of vitamin K
3
. We aim to correlate the calculated energy value of the LUMO of different vitamin K
3
derivatives with their actual redox potential. For this, we optimized the catalytic alkylation of 1,4-naphthoquinones with a designed Ag(
i
)/GO catalyst and synthesized a series of molecules.