• cimetidine;
  • Raman spectroscopy;
  • SERS;
  • metal complex;
  • CPCM calculation


Cimetidine (cim) is one of the most potent histamine H2-receptor antagonists for inhibiting excessive acid secretion caused by histamine; it has been hypothesized that the therapeutic effects can be related to its interactions with metal ions. Raman spectra of the solid cim with Co(II), Cu(II), Ni(II) and Zn(II) metal complexes show that they can adopt two different structures: one is octahedral and the other, with Zn(II), is probably tetrahedral. The octahedral structure appears to be distorted both by the different metal ions as well as by the different anion present. The study was extended to very dilute solutions (ppm range) by using the surface-enhanced Raman scattering (SERS) technique, mimicking the physiological concentrations of cim and its metal complexes. SERS spectra suggest that, upon the binding of cim to silver colloids, the formation of stable 1:2 cim–metal complexes is excluded, the formation of 1:1 adduct appearing more probable; in this product the metal reaches its total coordination shell by complexion with water molecules. To better explain the binding mechanism of cim to a metal (Ag) surface, we performed theoretical B3LYP calculations on cim alone as well as on cim bonded to an Ag2 metal cluster in presence of water, observing a sufficiently good agreement between experimental and theoretical wavenumbers. Copyright © 2010 John Wiley & Sons, Ltd.