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tropic mixture as the hydrogen source. The results presented
in Table 1 show that highly disparate catalytic activities were
observed depending on the diamine ligand used. More specifi-
cally, when the ATH reaction of 2a was performed in the pres-
ence of the Noyori’s RuII–TsDPEN catalyst (A), which bears p-
cymene as the h6-arene, the syn product[10] 6a was obtained in
93% conversion with an encouraging 90:10 d.r. and almost
perfect enantioselectivity (>99% ee) (Table 1, entry 1). Addi-
tionally, replacement of the toluene-p-sulfonyl group on the
chiral diamine ligand with the more-electron-withdrawing p-ni-
trobenzene (B) or 3,5-bis(trifluoromethyl)-benzene group (C)
gave 6a in full conversion with similarly high ee values of 99%,
but with a significant drop in the d.r. values from 90:10 to
85:15 and 82:18, respectively (Table 1, entry 1 versus entries 2
and 3). Also, modification of the ethylene bridge of the TsDPEN
Table 2. Screening of reaction conditions for ATH of 2a catalyzed by RuII
catalyst I.[a]
Entry HCO2H/NEt3 Conc.
Solvent
T
Conv. d.r.
ee (syn)
([equiv])
[molLÀ1
]
[8C] [%][b] (syn/anti)[b] [%][c]
1
2
3
4
5
6
7
8:1 (4)
5:2 (4)
5:2 (2)
5:2 (2)
5:2 (2)
5:2 (2)
5:2 (2)
1
1
1
CH2Cl2 30
0
nd[d]
nd
nd
nd
CH2Cl2 30 >99 87:13
CH2Cl2 30 >99 95:5
CH2Cl2 30 >99 95:5
CH2Cl2 30 >99 97:3
CH2Cl2 30 >99 97:3
CH2Cl2 30 >99 97:3
CH2Cl2 30 >99 97: 3
0.5
0.2
0.1
0.2
0.2
0.2
0.2
0.2
0.2
0.2
0.2
0.2
0.2
0.2
0.2
>99
>99
>99
>99
>99
>99
>99
>99
>99
>99
>99
>99
>99
nd
ligand with
a p-nitrobenzene substituent (D) instead of
a phenyl group had little effect on the stereochemical out-
come of the catalytic process (Table 1, entry 1 versus entry 4).
In sharp contrast, the reaction conducted with catalyst E,
which bore a 1,2-diaminocyclohexane diamine ligand afforded
the expected product 6a with a comparable level of diastereo-
selectivity, but with greatly reduced conversion and enantiose-
lectivity (Table 1, entry 5). The data presented in Table 1 also
clearly demonstrates that the nature of the h6-arene ligand co-
ordinated to the ruthenium center strongly influences the re-
activity and selectivity of the reaction, illustrated by the results
obtained with RuII–TsDPEN based catalysts F–I. In the presence
of catalyst F, which has a benzene ligand, full conversion oc-
curred but with almost no diastereoselectivity. (Table 1,
entry 6). Replacement of the h6-arene p-cymene ligand with
sterically hindered hexamethylbenzene (G) or 1,4-dicyclohexyl-
benzene (H) afforded product 6a with good to excellent selec-
tivity. However, use of the above catalysts also resulted in dra-
matically decreased conversions of 7 and 77%, respectively
(Table 1, entries 7 and 8). Finally, from this catalyst survey, the
RuII–TsDPEN precatalyst I, which bears a mesitylene ligand, was
identified as the best candidate for this reaction and yielded
6a quantitatively with an excellent d.r. (95:5) and superior
enantioselectivity (>99% ee, Table 1, entry 9).
8[e] 5:2 (2)
9
10
11
12
13
14
15
16
17
18
5:2 (2)
5:2 (2)
5:2 (2)
5:2 (2)
5:2 (2)
5:2 (2)
5:2 (2)
5:2 (2)
5:2 (2)
5:2 (2)
MeOH
iPrOH
30
30
78 87:13
99 92:8
CH3CN 30 >99 96:4
DMF 30 >99 95:5
toluene 30 >99 95:5
Et2O
THF
30 >99 91:9
30 >99 97:3
dioxane 30 >99 96:4
10 10 nd
50 >99 97:3
CH2Cl2
>99
[a] Substrate (1 mmol), 20 h. [b] Determined by analysis of the 1H NMR
spectrum of the crude product. [c] Determined by CSP-SCF. [d] nd=not
determined. [e] S/C=500:1, 20 h.
and enantioselectivity of the reaction (Table 2, entries 7–16). To
our delight, decreasing the catalyst loading from S/C=200:1
to S/C=500:1 resulted in the formation of 6a with a similarly
high reaction rate and selectivity (Table 1, entry 8). Finally, the
temperature of the reaction was postliminarily considered.
Raising the reaction temperature from 308C to 508C did not
have any repercussion on the catalytic efficiency, but a decrease
to 108C brought the conversion to only 10% (Table 2, en-
tries 17 and 18). Based on this initial screening, the optimized
reaction conditions were: CH2Cl2 (0.2 mol substrate/L, precata-
lyst I (0.5 mol%), 5:2 HCO2H/NEt3 (2 equiv), 308C).
A library of aryl and heteroaryl a-alkoxy-substituted b-ke-
toesters (2a–p) was subjected to the ATH–DKR process under
the optimized conditions. As shown in Table 3, the electronic
nature of the aromatic substituent in the substrate only slightly
influenced the stereochemical outcome of the catalytic trans-
formation. More specifically, electron-donating substituents,
such as methyl and methoxy groups, were tolerated just as
well as electron-withdrawing substituents, such as bromine,
fluorine, and trifluoromethyl groups, leading to the desired
products 6a–k (Table 3, entries 1–11) in excellent conversions
with almost perfect enantioselectivity (ꢀ99% ee) and excellent
d.r. values (up to 97:3). It should be mentioned that sterically
hindered substrates, such as ortho-substituted a-methoxy-b-ke-
toesters 2c and 2g, exhibited lower conversions (80%) and de-
Encouraged by these results and to improve the catalytic ac-
tivity of this process further, the effects of several key parame-
ters, such as the amount and ratio of HCO2H/
NEt3, the reaction concentration, the nature of the solvent, the
catalyst loading, and the temperature were also studied. The
results of these experiments are shown in Table 2. The catalytic
system did not operate properly (no conversion was observed)
if the relative concentration of NEt3 was too low (Table 2,
entry 1). The use of a 5:2 mixture of HCO2H/NEt3 led to com-
pletion of the reaction. Also, diminishing the amount of
HCO2H from 4 to 2 equivalents gave better results, providing
6a with a 95:5 d.r. and >99% ee (Table 2, entries 2 and 3). Fur-
thermore, by decreasing the reaction concentration from 0.5
to 0.2 or 0.1 molLÀ1, the d.r. was improved to 97:3 and the
enantioselectivity remained high (99% ee) (Table 2, entries 4–
6). With the exception of methanol, which led to a conversion
of only 78%, the ATH–DKR process was tolerant of a wide
range of solvents in terms of conversion, diastereoselectivity,
Chem. Eur. J. 2015, 21, 11799 – 11806
11801
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