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Also see ref 12b, which employs a similar process. (a) Singh, V.; Lee, J. E.; Nunez, S.; Howell, P. L.; Schramm, V. L. Biochemistry 2005, 44, 11647-11659.
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51
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84891744028
-
-
The predicted KIEs for the methyl carbons ranged from 0.998 to 1.000 for 69 different transition structures calculated using B3LYP with various basis sets in the gas phase and with various solvent models.
-
The predicted KIEs for the methyl carbons ranged from 0.998 to 1.000 for 69 different transition structures calculated using B3LYP with various basis sets in the gas phase and with various solvent models.
-
-
-
-
52
-
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84891737670
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Gaussian, Inc: Wallingford, CT
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(a) Frisch, M. J.; et al. Gaussian 03, revision C.02; Gaussian, Inc: Wallingford, CT, 2004.
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Gaussian 03, revision
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Frisch, M.J.1
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84891738586
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-
See the Supporting Information for full details regarding the calculational methods employed
-
(b) See the Supporting Information for full details regarding the calculational methods employed.
-
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54
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0034608915
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Armstrong, A.; Washington, I.; Houk, K. N. J. Am. Chem. Soc. 2000, 122, 6297-6298.
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Armstrong, A.1
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-
57
-
-
84891736019
-
-
It should be noted that the Bigeleisen method fully allows for free energy but is less subject to errors in low frequencies than a direct calculation of KIEs from activation free energies see ref 31 and the Supporting Information
-
It should be noted that the Bigeleisen method fully allows for free energy but is less subject to errors in low frequencies than a direct calculation of KIEs from activation free energies (see ref 31 and the Supporting Information).
-
-
-
-
58
-
-
0024841752
-
-
The calculations used the program QUIVER
-
The calculations used the program QUIVER: Saunders, M.; Laidig, K. E.; Wolfsberg, M. J. Am. Chem. Soc. 1989, 111, 8989-8994.
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Saunders, M.1
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60
-
-
84891747381
-
-
An optimized transition structure of the reaction of ethylene with oxazaridine using a PCM solvent model results in a highly asynchronous structure with bond distances of 1.78 and 2.22 Å and predicted 13C KIEs of 1.023 and 1.010, respectively, which is inconsistent with experimental observations
-
13C KIEs of 1.023 and 1.010, respectively, which is inconsistent with experimental observations.
-
-
-
-
61
-
-
84891743660
-
-
The set of 70 structures includes all possible transition states explored for the epoxidation of 2-methyl-2-butene catalyzed by 2-(methylsul-fonyl) oxaziridine, trans-3-phenyl-2-methanesulfonyloxaziridine, and cis-3-phenyl-2-methanesulfonyloxaziridine calculated using B3LYP/ 6-31G*, B3LYP/6-31+G**, and B3LYP/6-311+G** in the gas phase, using an implicit Onsager solvent model, or using an implicit PCM solvent model.
-
The set of 70 structures includes all possible transition states explored for the epoxidation of 2-methyl-2-butene catalyzed by 2-(methylsul-fonyl) oxaziridine, trans-3-phenyl-2-methanesulfonyloxaziridine, and cis-3-phenyl-2-methanesulfonyloxaziridine calculated using B3LYP/ 6-31G*, B3LYP/6-31+G**, and B3LYP/6-311+G** in the gas phase, using an implicit Onsager solvent model, or using an implicit PCM solvent model.
-
-
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0033305799
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