The ground-state and low-lying excited electronic states in mononuclear, {H 2 B[3,5-(CF 3 ) 2 Pz] 2 M(2,4,6-Cn)} (M 1 ) and dinuclear {[3,5-(CF 3 ) 2 Pz]M(2,4,6-Cn)} 2 , (M 2 ) (Pz=pyrazole, Cn=collidine and M=Cu, Ag), are studied using DFT approach. Electronic properties are calculated using B3LYP, while excited singlet and triplet-states are examined using TD-B3LYP. All the calculated low-lying transitions are categorized as 1 MLCT transitions. A good agreement was found between experimental spectra and predicted emission wavelengths (λ em ), the corresponding emissive states being assigned as 3 MLCT for Cu 1 and Ag 2 , 3 MLLCT for Ag 1 and 3 LLCT for Cu 2 .