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31
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33745214173
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For selected examples of Fe-TACN complexes in oxidation catalysis see: a
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For selected examples of Fe-TACN complexes in oxidation catalysis see: a) V. B. Romakh. B. Therrien. G. Labat, H. Soekli-Evans, G. B. Shul'pin, G. Süss-Fink, Inorg. Chim. Acta 2006, 359, 3297;
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33
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63749090095
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For simplicity, the cis-diol term will be used in this manuscript to refer to the diol product resulting from a stereospecific cis-dihydroxylation reaction.
-
For simplicity, the cis-diol term will be used in this manuscript to refer to the diol product resulting from a stereospecific cis-dihydroxylation reaction.
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34
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0037181365
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43
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63749102866
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B were identical, all epoxides would be 50% water-labeled.
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B were identical, all epoxides would be 50% water-labeled.
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44
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63749128903
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DFT geometries were optimized at the B3LYP level in junction of lhe LANL2DZ basis set with associated ECP for Fe as implemented in the Gaussian 03 program. The energies were further refined by single-point calculations using the SDD basis set with associated ECP for Fe and 6-311G(d.p) basis sets on the other atoms. Final free energies given in this work include energies computed at the B3LYP/6-311G(d.p)&SDD//B3LYP/LANL2DZ level of theory together with zero-point energies, thermal corrections and entropy calculated at the B3LYP/LANL2DZ level.
-
DFT geometries were optimized at the B3LYP level in junction of lhe LANL2DZ basis set with associated ECP for Fe as implemented in the Gaussian 03 program. The energies were further refined by single-point calculations using the SDD basis set with associated ECP for Fe and 6-311G(d.p) basis sets on the other atoms. Final free energies given in this work include energies computed at the B3LYP/6-311G(d.p)&SDD//B3LYP/LANL2DZ level of theory together with zero-point energies, thermal corrections and entropy calculated at the B3LYP/LANL2DZ level.
-
-
-
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45
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0037130661
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Analogous differences in energy between tautomeric ferric-hydroperoxide species have been described for [Fe(TPA)(OOH)H2O]2, A. Bassan, M. R. A. Blomberg, P. E. M. Siegbahn, L. Que, Jr, J. Am. Chem. Soc. 2002, 124, 11056
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2+: A. Bassan, M. R. A. Blomberg, P. E. M. Siegbahn, L. Que, Jr., J. Am. Chem. Soc. 2002, 124, 11056.
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46
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63749131421
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Note added in proof (23.1.2009): When this paper was at the proof stage, Nam and co-workers suggested that a nonheme iron(V) oxo species exchanges its oxygen with H2180 much faster than the corresponding iron(IV) oxo species.J. Yoon, S. A. Wilson, Y. K. Jang, M. S. Seo, K. Nehru, B. Hedman, K. O. Hodgson, E. Bill, E. I. Solomon, W. Nam. Angew. Chem. 2009, 121, 1283;
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Note added in proof (23.1.2009): When this paper was at the proof stage, Nam and co-workers suggested that a nonheme iron(V) oxo species exchanges its oxygen with H2180 much faster than the corresponding iron(IV) oxo species.J. Yoon, S. A. Wilson, Y. K. Jang, M. S. Seo, K. Nehru, B. Hedman, K. O. Hodgson, E. Bill, E. I. Solomon, W. Nam. Angew. Chem. 2009, 121, 1283;
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