The Study on Isomer of [V16O38Cl]4− Cluster and a Mixed-Valent Polyoxovanadate Based on a New Topology

A mixed-valent polyoxovanadate compound [Fe(phen)3]2[V16O38Cl]·2.5H2O (1)(VV: VIV = 9:7) was synthesized by hydrothermal method and characterized by single-crystal X-ray diffraction, IR, 2D-IR COS, UV-DRS spectrum, XPS spectrum and thermal analysis. Crystal data for 1: monoclinic, C2/c, a = 16.431(3)Å, b = 20.378(4)Å, c = 27.171(5)Å, β = 90.10(3)°, Z = 4. Single-crystal X-ray diffraction analysis revealed that compound 1 is constructed from one half polyoxoanion [V16O38Cl]4− linked by [Fe(phen)3]2+ cation bridges and exhibited a 3-dimensional network structure. Noteworthy, we also studied 2D-IR COS under the magnetic perturbation to contributing the development of theory. XPS verified the suitability of valence sum calculation. Simultaneously, we compared the structure of [V16O38Cl]4− cluster to an isomer of that in the reported papers.