First-principles calculations of the palladium(II) acetylacetonate crystal structure

The geometry of palladium(II) acetylacetonate in a monoclinic crystal lattice is calculated using the planewave-pseudopotential implementation of density-functional theory. Both the Troullier–Martin pseudopotential with the generalized gradient Perdew–Burke–Ernzerhof approximation and the Goedecker pseudopotential with the local density approximation are employed. The non-planar, step-like, structure of the molecule observed experimentally is successfully reproduced. A topological analysis of the electron localization function suggests a weak interaction between a Pd cation and the nearest carbon atom of the neighboring molecule of the closed-shell, non-electron-sharing type, presumably of electrostatic or dispersive nature, and possibly responsible for the bending of the palladium(II) acetylacetonate salt molecule in the crystal structure.