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note
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A tbp geometry where the oxygen and the methine carbon occupy sites at apical and equatorial positions, respectively, and the three trimethylposphine ligands occupy two equatorial and one apical sites, is assumed. By changing O-Ru-C-C(Ph) dihedral angles in C, two distinct local minima were found. Estimated total energy of the possible two structures leading to (Z)- and (E)-isomers were 8.0 and 13.7 kcal/mol, respectively.
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