Department of chemistry- Faculty of science - Ferdowsi university of Mashhad
Abstract
Bis(3-amino-1-phenyl-2-buten-1-onato) nickel(II), Ni(APBO)2, has been synthesized and its improved X-ray crystallographic data was given. Molecular structure of this compound has been investigated by means of density functional theory (DFT) calculations and the results were compared with experimental data. The harmonic vibrational frequencies of Ni(APBO)2 were obtained at the B3LYP method using the 6-311G* basis set. The calculated vibrational frequencies are compared with the experimental results. All of the IR and Raman bands were calculated based on vibrational modes. The scaled theoretical frequencies and the structural parameters are in good agreement with the experimental data. According to experimental and computational data, the metal-ligand bond in this complex is stronger than Cu(APBO)2, Ni(APO)2 and Cu(APO)2.
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