Crystal, molecular and electronic structure of methyltin (cas 16408-15-4) triiodide

Add time:08/13/2019    Source:sciencedirect.com

The crystal structure of methyltin (cas 16408-15-4) triiodide (CH3SnI3) has been determined by single crystal X-ray diffraction. It belongs to the orthorhombic space group Cmc21, with a 10.3421(15), b 13.1403(15) and c 6.5700(8) Å. The CH3SnI3 molecules are found to be discrete and loosely packed in the crystalline state. This observation is contrary to most methyltin halide structures in which the geometry at the tin atom is distorted from the ideal tetrahedron due to intermolecular coordination. The average SnI bond length of 2.6692(11) Å is shorter than those reported in similar compounds. Theoretical molecular orbital calculations show a small back-donation from the iodine atoms to the tin atom. The failure of the point charge model to predict the 119Sn Mössbauer quadrupole splitting of CH3SnI3 is attributed to the partial double bond character of the SnI bonds.

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