S. H. Mushrif, A. Rey, Gilles H. Peslherbe
Nov 3, 2008
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Influential Citations
5
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Journal
Chemical Physics Letters
Abstract
Abstract 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.