Abstract
AbstractCu–E, Si–E, and Cu–P bond energies of R3PCuESiR3 and CuESiR3 complexes (E = O, S, Se) have been investigated using PBE density‐functional calculations, and including empirical corrections for dispersive interactions (DFT‐D). The bond energies have been used to investigate likely pathways of molecular decomposition. The energy profile for thermal decomposition is to a large degree independent of the nature of the phosphane ligands and silyl groups. Oxides, sulfides, and selenides have qualitatively the same thermal decomposition profile. Thermal decomposition is not likely to produce copper chalcogenide units CuE, but elemental copper Cu instead. Consideration of intermolecular van der Waals attraction suggests that the linear geometry of system tBu3PCuOSiPh3 as found in the crystal is most likely due to crystal packing and intermolecular forces.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007)
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