Ataç A.Yurdakul Ş.Berber S.2024-07-222024-07-22201113861425http://akademikarsiv.cbu.edu.tr:4000/handle/123456789/17904We report synthesis of six new bis-nicotinamide metal(II) dihalide complexes [M(nia) 2Cl 2; M = Mn, Co; nia:nicotinamide, M(nia) 2Br 2; M = Mn, Hg; M(nia) 2I 2; M = Cd, Cu], and their characterization by combining infrared spectroscopy with density functional theory (DFT) calculations. Infrared spectra indicate that ring-nitrogen is the active donor cite, and the atomic structure of the complexes is determined to be polymeric octahedral or distorted polymeric octahedral. Spin polarized electronic ground state is obtained for Mn, Co, and Cu halide complexes. The colors of the complexes also support the conclusion of octahedral coordination around the metal atoms, in agreement with DFT results. © 2011 Elsevier B.V. All Rights Reserved.EnglishChemistry, AnalyticCoordination ComplexesHalogensMetalsModels, BiologicalModels, MolecularMolecular Dynamics SimulationNiacinamideOrganometallic CompoundsSpectrum AnalysisAmidesAtomic spectroscopyChlorine compoundsCobalt compoundsDensity functional theoryInfrared spectroscopyManganeseMercury (metal)Metal halidesMetalsPolymerscoordination compoundhalogenmetalnicotinamideorganometallic compoundDensity functional theory calculationsDFTElectronic ground stateHalide complexesInfrared spectraInfrared spectrumMetal atomsMetal halide complexesNicotinamideOctahedral coordinationSpin-polarizedarticlebiological modelchemical structurechemistrymolecular dynamicsspectroscopysynthesisCoordination reactionsArticle10.1016/j.saa.2011.07.002