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. Author manuscript; available in PMC: 2011 Jun 1.
Published in final edited form as: J Mol Catal A Chem. 2010 Jun 1;324(1-2):31–38. doi: 10.1016/j.molcata.2010.03.020

Table 2.

Experimental and calculateda enantioselectivity.b Influence of pyrrolidine conformation on % ee prediction.

graphic file with name nihms190923t4.jpg
catalyst experimental % ee (ΔΔG‡) predicted % ee (ΔΔH‡, ΔΔG‡)
8TS 4TS (up) 4TS (down)
graphic file with name nihms190923t5.jpg 40 (0.5)c 68 (1.0)
74 (1.1)
graphic file with name nihms190923t2.jpg 72 (1.1) 69 (1.0)
81 (1.3) 		65 (0.9)
76 (1.1) 		79 (1.3)
92 (1.9)
graphic file with name nihms190923t6.jpg unknown 75 (1.2)
80 (1.3) 		53 (0.7)
63 (0.9) 		82 (1.4)
86 (1.5)
graphic file with name nihms190923t7.jpg 73 (1.1) 82 (1.4)
93 (1.9) 		77 (1.2)
87 (1.6) 		86 (1.6)
95 (2.2)
graphic file with name nihms190923t8.jpg unknown 86 (1.5)
95 (2.1) 		76 (1.2)
82 (1.4) 		87 (1.6)
95 (2.2)
graphic file with name nihms190923t3.jpg 86 (1.5) 87 (1.6)
91 (2.8) 		67 (1.0)
78 (1.2) 		87 (1.6)
92 (1.9)
a

B3LYP 6-31G(d,p).

b

Energy difference in parentheses. Enthalpies in bold; free energies in italics.

c

Aldehyde is paranitrobenzaldehyde.