J. M. Salas, M. Romero, M. Sánchez
1992
Citations
0
Influential Citations
23
Citations
Journal
Polyhedron
Abstract
Abstract Molecular orbital calculations have been performed for 6-amino-1,3-dimethyl-5-nitrosouracil (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 structure has been determined by X-ray diffraction. The metal atom lies on a crystallographic inversion centre that relates 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 measurements.