IFW Dresden, P.O. Box 270016, D-01171 Dresden, Germany.
J Chem Phys. 2012 Aug 7;137(5):054306. doi: 10.1063/1.4738754.
Transition metal phthalocyanines (MPc's) are an interesting class of material, and their magnetic and electronic properties are determined by the orbital occupation of the transition metal 3d orbitals incorporated in the molecules center. Thus, the ground state configuration of the transition metal center is very important for a complete understanding of these materials. We present experimental data taken using x-ray absorption and x-ray photoemission spectroscopy together with a theoretical interpretation of MPc series with M=Zn, Cu, Ni, Co, Fe, and Mn. The combination of these methods allows us to narrow down possible dominating ground state configurations and shed a brighter light on the electronic structure of these complexes.
过渡金属酞菁（MPc's）是一类很有趣的材料，其磁性和电子性质取决于分子中心所包含的过渡金属 3d 轨道的轨道占据情况。因此，过渡金属中心的基态构型对于完整理解这些材料非常重要。我们展示了使用 X 射线吸收和 X 射线光电子能谱技术获得的实验数据，并对 MPc 系列（M=Zn、Cu、Ni、Co、Fe 和 Mn）进行了理论解释。这些方法的结合使我们能够缩小可能的主导基态构型的范围，并更深入地了解这些配合物的电子结构。
