The ground-state and low-lying excited electronic states in mononuclear, {H2B[3,5-(CF3)(2)Pz](2)M(2,4,6-Cn)} (M-1) and dinuclear {[3,5-(CF3)(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 BMW, while excited singlet and triplet-states are examined using TD-B3LYP. All the calculated low-lying transitions are categorized as (MLCT)-M-1 transitions. A good agreement was found between experimental spectra and predicted emission wavelengths (lambda(em)) the corresponding emissive states being assigned as (MLCT)-M-3 for Cu-1 and Ag-2, (MLLCT)-M-3 for Ag-1 and (LLCT)-L-3 for Cu-2. (c) 2005 Elsevier B.V. All rights reserved.