Abdel-Ghani N.T.Mansour A.M.Abo El-Ghar M.F.El-Borady O.M.Shorafa H.Chemistry DepartmentFaculty of ScienceCairo UniversityGamaa StreetGiza12613Egypt; Chemistry DepartmentModern Science and Arts UniversityOctober CityEgypt; Institut f�r Chemie und BiochemieFreie Universit�t BerlinFabeckstrasse 34-36Berlin14195Germany2020-01-092020-01-092015201693https://doi.org/10.1016/j.ica.2015.06.021PubMed ID :https://t.ly/lW7kLScopusReaction of 5-Methyl-4-(2-nitro-phenylazo)-2-phenyl-2H-pyrazol-3-ylamine (H<inf>2</inf>L) with Co(II), Ni(II) and Cu(II) salts affords complexes of the type [M(HL)<inf>2</inf>], which were characterized by elemental analysis, FT IR, UV-Vis, magnetic susceptibility, conductance measurements and single crystal X-ray diffraction. H<inf>2</inf>L crystallizes in a monoclinic space group C2/c, while the Cu(II) complex crystallizes in the triclinic P1�(2) space group. H<inf>2</inf>L behaves as a mono-negatively bidentate ligand via NN and NH-. Comparison between the crystal and the optimized data at DFT/B3LYP/6-31G(d) level of theory was discussed. Time-dependent DFT calculations were performed to assign the electronic spectra. The natural charge of NiII is more reduced than CoII and CuII, which suggests the higher complexation ability of H<inf>2</inf>L toward the former ion. � 2015 Published by Elsevier B.V.English5-AminopyrazoleDyesMetal complexesNBOTD-DFTArticlehttps://doi.org/10.1016/j.ica.2015.06.021PubMed ID :