On the structure of [Al(DMSO2)3]3+
Department of Physical Chemistry, Slovak Technical University, Radlinskeho 9, SK-81237 Bratislava, Slovakia
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Abstract: The most stable [Al(DMSO2)3]3+ complex cation in dimethyl sulfone (DMSO2, (CH3)2SO2) has D3 symmetry with twofold axes in Al-S lines coincident with the twofold rotation axes of mutually turned DMSO2 ligands by ca 60o. The central Al atom is hexacoordinated by six O atoms with nearly octahedral coordination. More than one electron is transferred to the Al central atom from DMSO2 ligands. Weaker and longer S-O, stronger and shorter S-C bonds, lower O-S-O bond angles and greater O-S-C and C-S-C ones in [Al(DMSO2)3]3+ than in free DMSO2 are implied by weak Al-O bonding.
Keywords: B3LYP, MP2, geometry optimization, electron structure, solvent effect
Full paper in Portable Document Format: acs_0178.pdf
Acta Chimica Slovaca, Vol. 7, No. 1, 2014, pp. 9—14, DOI: 10.2478/acs-2014-0002