SpinHamiltonian parameters and local lattice structure for PdI center in γirradiated bisacetylacetonatopalladiumII.

This paper reports on a theoretical analysis of spinHamiltonian parameters and local lattice structure for PdI center in γirradiated PdIIacac2. Through the crystal and ligandfield theory, the microscopic spinHamiltonian parameters and local molecular structure for PdI center in the γirradiated PdIIacac2system have been studied by using the highorder perturbation formulas and Newmans superposition model. Based on these calculations, it was found that the distance of the metalligand bonds in the square planar complex for PdI center in the γirradiated PdIIacac2system increases by 0.1Å. To understand the detailed physical and chemical properties of the [PdIacac2]2–complex, the contributions of the spinorbit coupling of ligand to spinHamiltonian parameters for PdI ion are considered. The theoretical results are in reasonable agreement with the experimental values. © 2010 WILEYVCH Verlag GmbH & Co. KGaA, Weinheim [ABSTRACT FROM AUTHOR]