Theoretical study of the protonation of square-planar palladium(II) complexes. Assessment of basis set and correlation effects |
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| Authors: | A Milet A Dedieu |
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| Institution: | (1) Laboratoire de Chimie Quantique, UPR 139 du CNRS Université Louis Pasteur, 4, rue Blaise Pascal, F-67070 Strasbourg, France |
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| Abstract: | The protonation of the Pd(H)2(Cl)(NH3)]– and Pd(H)2(NH3)2] taken as models of anionic and neutral square-planard
8 palladium complexes is investigated through SCF, MP2, MP4, CASSCF and CASPT2 calculations, using various basis sets on the metal and the ligands. It is shown that correlation effects, mainly those associated with the covalent character of the metal hydrogen and metal ligand bonds, are important. The importance of diffuse functions on the ligands, especially for the anionic system, is stressed. |
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| Keywords: | Protonation Transition metal complexes Basis set Electron correlation |
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