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The coordination of CO to the ruthenium complex RuH 2 (PCy 3 ) 2 has been investigated by means of the DFT/B3LYP method. The modeling of PCy 3 by PMe 3 fits better with the experimental results than phosphine PH 3 . Several isomers have been calculated on the potential energy surface and the three lowest isomers were found to have very similar energies...
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