Bis(fluoroisatinato)mercury(II) was synthesised from the reaction between 5-fluoroisatin (HFI) and mercury(II) acetate in methanol. Mercury(II) coordination with nitrogen atom of 5-fluoroisatin molecule was observed using the FT-IR and NMR spectra of the product. Quantum chemistry calculations for 5-fluoroisatin (HFI) and bis(fluoroisatinato)mercury(II) (Hg(FI)(2)) were carried out. Vibrational analysis calculation at the RHF/LanL2DZ and B3LYP/LanL2DZ level was compared to the experimental solid-state data. UV-visible analyses were also Studied. (C) 2008 Elsevier B.V. All rights reserved.