Complexes of the form M2(COT)2 (M = Cr, Mo, and W) were investigated computationally using density functional theory with scalar-relativistic effective core potentials. The formation energies were computed and compared for the reactions of M2(COT)2 from M2(COT)3. The bond lengths were tabulated from optimized structures for each reactant and product. The possibility of M2(COT)2 formation reactions may suggest a viable synthetic route for forming double-stuffed actinide sandwich complexes.

Scalar relativistic density functional theory investigations of M<sub>2</sub>(COT)<sub>2</sub> possible formation reactions

244th National Meeting (2012)

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Scalar relativistic density functional theory investigations of M2(COT)2 possible formation reactions

Scalar relativistic density functional theory investigations of M₂(COT)₂ possible formation reactions