Synthesis, Crystal Structure, and DFT Calculation of a Dioxido-bridged Dinuclear Oxidomolybdenum(V) Complex with 2-(2-Aminoethyl)aminoethanethiol

• Published in: X-ray Structure Analysis Online Vol. 33; pp. 37 - 39
• Main Authors: MIKURIYA, Masahiro, KUSUNOKI, Koji, KOTERA, Takanori, YOSHIOKA, Daisuke, OGASAWARA, Kazuyoshi
• Format: Journal Article
• Language: English
• Published: Tokyo The Japan Society for Analytical Chemistry 2017; Japan Science and Technology Agency
• Subjects: Absorption spectra; Crystal structure; Mathematical analysis; Molybdenum; Single crystals
• ISSN: 1883-3578; 1883-3578
• DOI: 10.2116/xraystruct.33.37

A μ-dioxido-bridged dinuclear oxidomolybdenum(V) complex with 2(2-aminoethyl)aminoethanethiol (Haeaet), [(MoO)2O2(aeaet)2], was prepared. The crystal structure was determined by the single-crystal X-ray diffraction method at 293 K. It crystallizes in the monoclinic space group C2/c with a = 13.975(3)Å, b = 12.475(3)Å, c = 12.158(3)Å, β = 100.091(4)°, V = 2086.8(8)Å3, Dx = 1.573 g/cm3, and Z = 4. The R1 [I > 2σ(I)] and wR2 (all data) values are 0.0373 and 0.0975, respectively, for all 2384 independent reflections. The two molybdenum atoms are bridged by two oxido-O atoms in a distorted octahedral geometry with oxido-O and facial NNS-donor atoms of aeaet−. The DFT calculation showed that the absorption bands at 228, 332, and 461 nm in the UV-vis spectra can be ascribed to LMCT bands from S(3p) to Mo(4d).