QTAIM study of transition metal complexes with cyclophosphazene-based multisite ligands II. Cobalt(II) complexes

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• 作者：Mariá ; n Gall ; Martin Breza ; ^{martin.breza@stuba.sk}
• 关键词：Electron structure ; Quantum Theory of Atoms-in-Molecule ; Phosphazene ; Pyridine ; Coordination compounds
• 刊名：Polyhedron
• 出版年：2012
• 出版时间：4 January, 2012
• 年：2012
• 卷：31
• 期：1
• 页码：570-574
• 全文大小：481 K

文摘

[(CoLCl)CoCl₃], [(CoMeLCl)CoCl₃], [(CoLBr)CoBr₃], [CoLBr]⁺ and [CoMeLBr₂] complexes, L = hexakis(2-pyridyloxy)cyclotriphosphazene, MeL = hexakis(4-methyl-2-pyridyloxy)cyclotriphosphazene, in the most stable high spin states are investigated at DFT level of theory using hybrid B3LYP functional. The exchange coupling parameter evaluated using a broken symmetry treatment increases with the ligands mass. Electron density is evaluated in terms of QTAIM (Quantum Theory of Atoms-in-Molecule) topological analysis of electron density. The bonds of central Co atoms with phosphazene nitrogens are shorter, stronger and more polar than with the aromatic pyridine nitrogens and their higher ellipticities may be explained by the ¦Ð contribution from the phosphazene ring. The atomic charges of phosphazene nitrogens are ca. twice more negative than at the pyridine ones.