Abstract
Mesoporous silica SBA-15 functionalized by (1,4,8,11-tetraazacyclotetradecane) cyclam groups chelating nickel ions (Ni-cyclam) were synthesized by two different approaches. Characterizations by transmission electron microscopy TEM and UV-VIS absorption spectroscopy were performed to monitor the structure and optical properties of the material with regard to the used synthesis methods. The assignment of the experimental UV-VIS absorption spectra is carried out by using the support of suitable numerical simulations based on quantum chemistry DFT codes developed on the modelled (Ni-cyclam) system as free molecule and also constrained in the pores of mesoporous silica matrices.