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The π-bonding ability of several ligands bonding through N, P, and S to group 6 transition metals was studied via non-empirical molecular orbital calculations. The ability of the ligands to donate or accept π electrons to or from the metal was compared in 1,2-Mo 2 [P(t-Bu) 2 ] 2 [NMe 2 ] 4 [I] and 1,2-W 2 [P(t-Bu) 2 ] 2 [NMe 2 ...
Electrophilic attacks on both (η 5 -pentadienyl)Mn[(Me 2 PCH 2 ) 3 CMe] and (η 5 -2,4-dimethylpentadienyl)Re(PMe 2 Ph) 3 are predicted to occur at the metal center, based on the results of ab initio molecular orbital calculations. Attack occurs at the open side of the pentadienyl ligand, although for both complexes the thermodynamic product...
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