Synthesis of di-and tetranuclear oxidomolybdenum(V) complexes containing p-toluenesulfonates as ligands: a joint spectroscopic, crystallographic and computational study

摘要

The 1: 1 reaction of MoCl_5 with 1,4-Me(SO_3Me)C_6H_4 led to the isolation of crystalline Mo_2O_2Cl_6[μ-κ~2-1,4-Me(SO_3Me)C_6H_4], 1, in low yields. Attempts to reproduce the synthesis of 1 from MoOCl_3/1,4-Me(SO_3Me)C_6H_4 resulted in the good-yield formation of [MoOCl_2(μ-C_l)(κ~1-1,4-Me(SO_3Me)C_6H_4)]_2, 2. The 1: 1 reaction of MoCl_5 with 1,4-Me(SO_3H)C_6H_4?H_2O selectively yielded Mo_4O_4Cl_8[μ_3-1,4-Me(SO_3)C_6H_4]_4, 3. Compounds 1 and 3 were characterized by X-ray diffractometry; moreover DFT calculations were carried out on 1-3 in order to shed light on their thermodynamic and structural features.