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We have not been able to locate reports on recorded catalytic activity of PMe3-modified rhodium catalysts for hydroformylation
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90
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34447561673
-
-
Energies and structural data reported for the complexes of NHC ligands are in all cases those of the most stable conformers
-
Energies and structural data reported for the complexes of NHC ligands are in all cases those of the most stable conformers.
-
-
-
-
91
-
-
34447534278
-
-
TS4) is thus calculated relative to 6 instead of 7.
-
TS4) is thus calculated relative to 6 instead of 7.
-
-
-
-
94
-
-
34447557767
-
-
For the monosubstituted complexes, the mean value of the three CO stretching frequencies computed for the precursor, 1, has been found to correlate excellently (R2, 0.99) with the χ parameter93 of the phosphorus ligand. The χ parameter for P(OCH2CF3)3 has therefore been predicted by using the stretching frequencies computed for HRh(CO)3P(OCH 2CF3)3 and the linear relationship established between the frequencies in HRh(CO)3L and χL for L, PMe3, PEt3, P(iPr)3, PPh 3, P(OMe)3, and P(OPh)3
-
3.
-
-
-
-
95
-
-
34447568231
-
-
The correlation coefficient between θ and χ in the set of seven phosphorus ligands is low R2, 0.34, Thus, the predictor variables are to a large extent independent, and the MLR models built thereof do not display collinearity problems
-
2 = 0.34). Thus, the predictor variables are to a large extent independent, and the MLR models built thereof do not display collinearity problems.
-
-
-
-
96
-
-
34447546621
-
-
Preliminary calculations on disubstituted complexes initiating hydroformylation by CO dissociation from HRh(CO)2L2 show that, for L, P(OMe)3 and PPh3, ΔG ‡TS1 is > 10 and > 20 kJ/mol higher, respectively, than the corresponding barriers quoted for the monosubstituted complexes in Table 2
-
TS1 is > 10 and > 20 kJ/mol higher, respectively, than the corresponding barriers quoted for the monosubstituted complexes in Table 2.
-
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98
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