Spin‐Hamiltonian parameters and local lattice structure for Pd(I) center in γ‐irradiated bis(acetylacetonato)palladium(II)

Abstract

AbstractThis paper reports on a theoretical analysis of spin‐Hamiltonian parameters and local lattice structure for Pd(I) center in γ‐irradiated Pd(II)(acac)2. Through the crystal‐ and ligand‐field theory, the microscopic spin‐Hamiltonian parameters and local molecular structure for Pd(I) center in the γ‐irradiated Pd(II)(acac)2 system have been studied by using the high‐order perturbation formulas and Newman's superposition model. Based on these calculations, it was found that the distance of the metal‐ligand bonds in the square planar complex for Pd(I) center in the γ‐irradiated Pd(II)(acac)2 system increases by 0.1Å. To understand the detailed physical and chemical properties of the [Pd(I)(acac)2]2– complex, the contributions of the spin‐orbit coupling of ligand to spin‐Hamiltonian parameters for Pd(I) ion are considered. The theoretical results are in reasonable agreement with the experimental values. (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)