| Phenanthroline or its derivation has been investigated as a ligand of coordination compounds because of its unique structure and properties. As a bidentate ligand containing of three benzene rings, it can coordinate with metal ions and form the complexes, which have been applied in optical material, magnetic material, fluorescence material. The derivatives of phenanthroline have more advantages than phenanthroline as ligands, thus gaining much wide attention.In order to research the characters of the coordination compounds containing phenanthroline derivatives, the structures, electron population, vibrational spectra of 1,10-phenanthroline (phen), 2,9-dimethyl-1,10-phenanthroline (dmp), 3,4,7,8-tetramethyl-1,10-phennathroline (tmp), 5–nitro-1,10– phenanthroline (5NO2-phen) and 5–bromo-1,10-phenanthroline (5Br-phen) have been calculated using Density Functional theory. It was shown that from the ab initio calculation that the rigid structures of these five molecules are hardly affected by the functional group, and the charge of coordinating atom largely changed with the different functional group. The calculated vibrational spectra agree well with the experimental ones.Eleven kinds of complexes were synthesized and their crystal structures were determined by X-ray and theirs properties were also investigated. The crystal structure of the binuclear complex [Cd2(tmp)2(CH3COO)4(H2O)2]·4H2O and [Cd2(5NO2-phen)2(CH3COO)4] belong to monoclinic with space group P2(1)/C1. The crystal structure of the complex [Mn(tmp)2(H2O)2]·2NO3·H2O pertains to monoclinic with space group P2(1)/c.The complex [Cu(tmp)2(H2O)]·2NO3 crystallizes in the monoclinic with space group C2/c. The crystal structure of the complex [Pb (tmp)2(CH3COO)2]·3H2O belongs to triclinic with space group P -1. The crystal structure of the complex [Co(tmp)3]·2NO3 belongs to trigonal with space group R-3. The crystallizes of complex [Zn(tmp)2 (H2O)2]·2NO3·2H2O was in the triclinic with space group P-1. The crystal of the complex [Ni(5Br- phen)3]·3/2NO3belongs to monoclinic with space group P2(1)/n. The two ligand complexs [Ni(dmp)(C7H5O4)(H2O)2]·(C7H5O4) and [Ni(dmp)(C7H5O4) (H2O)2]·(C7H5O4) belong to monoclinic, and the space group the former is P2(1)/n, and the later is P2(1)/n. The crystal structure of the complex [Pb(dmp)(C7H5O4)2] belongs to orthorhombic with space group Pbcn.. |
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