Towards an understanding of the absorption and emission spectra of rhenium(I) tricarbonyl polypyridine complexes containing NO2 group: A density functional theory study

► Re(I) polypyridine complexes containing NO2 group were investigated by DFT and TDDFT methods. ► The UV-vis absorption spectrum is well accounted for by TD-DFT method. ► The emissive lowest lying triplet state is a 3MLCT state for all complexes. ► The lack of emission and short excited-state lifetimes.