Abstract:
Molecular orbital calculations have been performed for 6-amino-1,3-dimethyl-5-nitrosuracil (HADNU) and
its monoanion with the MOPAC program, discussing the role of the MOs of the latter in coordination. The copper complex of
this derivative, [Cu(ADNU)2(H2O)2], has been synthesized and its structures has been determined by X-ray diffraction. The
metal atom lies on a crystallographic inversion centre that related the two bidentate [through N(5) and N(6)] pyrimidine
moieties and the two water molecules that complete the octahedral environment. The characterization of the compound has
been completed by the study of its vis-NIR diffuse reflectance and IR spectra, Thermal behaviour and magnetic susceptibility
measurement.