Abstract
This study deals with the identification of the title compound, Ni (II) complex, by means of quantum chemical calculations. The optimized molecular structure, vibrational frequencies and corresponding vibrational assignments, ultraviolet-visible (UV-vis) spectrum of the title molecule in the ground state were evaluated using density functional theory (DFT) with the standard PW91 method using the ADF package. The results show that the obtained optimized geometric parameters (bond lengths, bond angles and dihedral angles) and vibrational frequencies were observed to be in good agreement with the available experimental results. Moreover, the calculation of the electronic spectrum was compared with the experimental ones.
Highlights
F (Sunil et al, 2010)
Calculations of harmonic frequencies and electronic spectra at the fully optimized geometries of the ligand and its Ni (II) complex were performed at the PW91 level, for which the used basis set was DZP
The optimized geometrical parameters calculated by density functional theory (DFT)/PW91 method with the DZ, DZP and TZP basis sets are listed in Table 1 in comparison to the experimental values
Summary
F (Sunil et al, 2010). In the past decade, by increasing development of computational chemistry, electronic structure calculations using Density Functional Theory (DFT) have been used extensively to calculate a wide variety of molecular properties such as equilibrium structure, charge distribution, UV-visible, FTIR and NMR spectra, and provided reliable results which are in accordance with experimental data. Quantum chemical calculations and comparing the result with X-ray crystallographic studies of cis dioxomolybdenum(VI) Schiff base complex (Sheikhshoaie et al, 2010) a platinum dimer complex (Akbari et al, 2011) and a dioxidomolybdenum (VI) complex (Sheikhshoaie et al, 2012) have been reported recently
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