The Synthesis, Crystal Structure and Electronic Configuration of a Complex Mo2Cl6[SC(NH2)2]·2H2O with Triple Mo-Mo Bonds

Abstract

Abstract: The complex Mo₂C₁₆[SC(NH₂)₂]·2H₂O was synthesized by the redox reaction of Mo≡Mo →Mo≡Mo, and by that of a mononuclear Mo(Ⅲ) complex (NH₄)₂MoCl₃(H₂O) with thiourea SC(NH₂)_2.The crystal of the complexis crystalized in triclinic P1 space group. The parameters of the link cell are a=8. 747(1)Å, 6=9. 224(1) Å. c=13. 733(2)Å,α=103. 35(1)°, β=94. 02(1)°, γ=112. 40(1)°, V=981. 3Å³,Z=2, D_c=2. 359 g·cm^-3and the final R=0. 032, R=0. 037. for 4201 reflections with 1≥3σ(1). The coordination geometry of the two Mo(Ⅲ) atoms is a distorted octahedron Cl₃MoS₃,in which the three Satoms are shared between the two Mo atoms. Of the two crvstallographically independent molecules, the Mo-Mo bond lengths are 2. 439(1)Å,2. 443(1)Å respectively and the S-C distances about 0. 06Å longer than that in thiourea molecule because of the bridge coordination of Satoms and a certain d-π back bonding in the complex. The S-Cbonds weaken the d-p interactions between the Mo atoms and the Satoms, and so strengthen the Mo-Mo bonds. The electronic configuration of d-d molecular orbitals in the complex is σ²(π+ δ)⁴, indicated by EHMO calculation.

Key words: Thiourea, Triple Mo-Mo bond, d-p interaction, Crystal structure, Electronic configuration

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Lin Fan, Liu Shi-xiong, Lin Chi-chang. The Synthesis, Crystal Structure and Electronic Configuration of a Complex Mo₂Cl₆[SC(NH₂)₂]·2H₂O with Triple Mo-Mo Bonds[J]. Chem. J. Chinese Universities, 1991, 12(1): 6.

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The Synthesis, Crystal Structure and Electronic Configuration of a Complex Mo₂Cl₆[SC(NH₂)₂]·2H₂O with Triple Mo-Mo Bonds

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