Tridentate pincers are known for aggressive binding of transition metal ions. Example of these are pyrazinetetracarboxamide dipalladium (II) complexes. A distinctive feature of these complexes involve hydrogen bonds (HBs) between the oxygen atoms of adjacent carboxamide groups, which are responsible for the unusual nature of these structures. The crystal structures of two of these complexes suggest that the strength of the HBs varies depending on the ligands. This work will present electron localization function (ELF) , quantum theory of atoms in molecules (QTAIM) and non-covalent interaction (NCI) analyses to characterize the nature of these HBs. According to the ELF and NCI results, the complexes that contain chloride as ligand exhibit low-barrier hydrogen bonds (LBHB), while the other considered complexes that contain acetate as a ligand do not have LBHB. Electron density and the Laplacian of electron density at the hydrogen bond critical point (HBCP) corroborate these findings. Details of the ELF, QTAIM and NCI calculations and analyses will be presented.

Unraveling the nature of hydrogen bonds in pincer pyrazine Pd complexes with a quantum topological criterion

255th National Meeting (2018)

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