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36649015344
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Throughout the paper, the metal-bound carbon atoms and the oxygen atoms of the hydroxycarbene ligands in hydroxycarbene acetyl complexes are numbered with C1/O1, and those of the acetyl ligands with C2/O2. The hydroxycarbene acetyl units in metalla-β-diketones 7 (Scheme 2) are numbered in the same way. Furthermore, the positions of hydroxycarbene and acetyl ligands with respect to the plane of a complex are given by interplanar angles (φcarbene/φacetyl) between the plane MC1C2XX′ (X, X′, ligator atoms trans to C1 and C2) and the C 2O backbones of the hydroxycarbene and acetyl ligands, respectively. The conformation of a metalla-β-diketonc unit is characterized in the same way. Signs of these angles arc tentative; opposite signs denote that the carbene and acetyl O atoms lie on opposite sides of the plane of the complex due to breaking of the hydrogen bond in metalla-β-diketoncs by conrotatory motion of the
-
2O backbones of the hydroxycarbene and acetyl ligands, respectively. The conformation of a metalla-β-diketonc unit is characterized in the same way. Signs of these angles arc tentative; opposite signs denote that the carbene and acetyl O atoms lie on opposite sides of the plane of the complex due to breaking of the hydrogen bond in metalla-β-diketoncs by "conrotatory" motion of the hydroxycarbene and acetyl moieties.
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-
-
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36
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36649012973
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This very small numerical value should not be overestimated, because it is within the error limits of DFT calculations
-
This very small numerical value should not be overestimated, because it is within the error limits of DFT calculations.
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37
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36649011577
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-1 higher than that which was fully optimized with the extended basis set [B3LYP/6-311+ + G(d,p)].
-
-1 higher than that which was fully optimized with the extended basis set [B3LYP/6-311+ + G(d,p)].
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36649001125
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See http://www.chemistry.mcmaster.ca/aimpac/. The program was slightly changed to allow the appropriate number of basis functions.
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See http://www.chemistry.mcmaster.ca/aimpac/. The program was slightly changed to allow the appropriate number of basis functions.
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