Structure and vibrational assignment of bis(4-amino-3-penten-2-onato)nickel(II). A density functional theoretical study

Abstract Bis(4-amino-3-penten-2-onato) nickel(II), (Ni(APO) 2 ), and its NH deuterated analog, Ni(DAPO) 2 , were synthesized and their molecular structure and vibrational assignments were investigated by means of density functional theory (DFT) calculations. The molecular stability was investigated by applying the NBO and geometry calculations. The harmonic vibrational frequencies of Ni(APO) 2 and Ni(DAPO) 2 were obtained at the B3LYP level using 6-311G ∗ basis set. The calculated geometrical parameters and vibrational frequencies were compared with the experimental results. The measured vibrational band frequencies were interpreted in terms of the calculated vibrational normal modes. The scaled theoretical frequencies and the structural parameters were found to be in good agreement with the experimental data.