Abstract
A Pd(II)-salen complex derived from salen ligand is reported. The reported complex is investigated by microanalyses (C, H, N), ESI-MS spectrometry, FT-IR, H-1 and C-13 NMR and UV/Vis spectroscopic studies. In addition, crystal structure measurement study has also been carried out in order to confirm the structure of Pd(Il)-salen complex.
In order to explore the insights into the structural bonding of the studied complex, computational measurements has been carried out. Combined topology and NBO studies were made to explore the nature of Pd-O and Pd-N bonding in the complex. The natural charges showed that the transfers of the negative charge from the ligand to palladium atom is at 1.4157-1.4312 e. Atom in a molecule (AIM) analysis showed the electron density (rho(r) > 0.1) and its Laplacian (del(2)rho(r) > 0). These topological parameters showed that covalent bonding interactions are dominant in Pd-N and Pd-O bonds. However, Pd-N bonds have more covalent characters than Pd-O bonds, which is further confirmed by the ratio of local electron potential energy density to the local electron kinetic energy density (vertical bar V(r)vertical bar/G(r)) found to be higher for Pd-N bonds (1.1683-1.1993) as compared to Pd-O bonds (1.0689-1.0926). AIM and NBO reveal that shorter Pd-N and Pd-O bonds have higher interaction energies (E-int) and hence higher bond covalence. (C) 2017 Elsevier B.V. All rights reserved.