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. (c) 2008 Elsevier B.V. All rights reserved.