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3-catalyzed MBH reaction between acrylonitrile and acetaldehyde. Xu, J. THEOCHEM 2006, 767, 61.
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3-catalyzed MBH reaction between acrylonitrile and acetaldehyde. Xu, J. THEOCHEM 2006, 767, 61.
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36348939998
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The CBS-4M is known to give highly accurate energies for organic reactions/systems,
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(a) The CBS-4M is known to give highly accurate energies for organic reactions/systems,
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24
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0037178061
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(b) Antonello, S.; Benassi, R.; Gavioli, G.; Taddei, F.; Maran, F. J. Am. Chem. Soc. 2002, 124, 7529.
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0033731344
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For the mPW1K method see: Lynch, B. J.; Fast, P. L.; Harris, M.; Truhlar, D. G. J. Phys. Chem. A 2000, 104, 4811.
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(d) For the mPW1K method see: Lynch, B. J.; Fast, P. L.; Harris, M.; Truhlar, D. G. J. Phys. Chem. A 2000, 104, 4811.
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36348990302
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All calcuations have been carried out with Gaussian03 suite of quantum chemical programs. Frisch et al. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford CT, 2004 (see the Supporting Information for the full citation),
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(e) All calcuations have been carried out with Gaussian03 suite of quantum chemical programs. Frisch et al. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford CT, 2004 (see the Supporting Information for the full citation),
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28
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36348978839
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Intermediates and transition states are respectively charecterized as minima and first order saddle points, using frequency analysis. Authenticity of the transition states was verified both by normal modes analysis and by intrinsic reaction coordinate calculations
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(f) Intermediates and transition states are respectively charecterized as minima and first order saddle points, using frequency analysis. Authenticity of the transition states was verified both by normal modes analysis and by intrinsic reaction coordinate calculations.
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36348996099
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See Table S1 in the Supporting Information for full details on the energies of various intermediates (na, nb, nc, nd, where n = 1 or 2) involved in the reaction.
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See Table S1 in the Supporting Information for full details on the energies of various intermediates (na, nb, nc, nd, where n = 1 or 2) involved in the reaction.
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36348976488
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See the Supporting Information for further details on computational methods
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See the Supporting Information for further details on computational methods.
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0000482912
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Similar situations involving four-membered TS were reported earlier. See: a
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Similar situations involving four-membered TS were reported earlier. See: (a) Hall, N. E.; Smith, B. J. J. Phys. Chem. A 1998, 102, 4930.
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35549012892
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published online Sept 27
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36348963734
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See Table S2 and Figure S3 in the Supporting Information.
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See Table S2 and Figure S3 in the Supporting Information.
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38
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0027462799
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The Michael acceptor should bear a good leaving group attached to the carbonyl to be able to form a cylic dioxanone. See: (a) Drewes, S. E, Emslie, N. D, Field, J. S, Khan, A. A, Ramesar, N. S. Tetrahedron Lett. 1993, 34, 1205
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The Michael acceptor should bear a good leaving group attached to the carbonyl to be able to form a cylic dioxanone. See: (a) Drewes, S. E.; Emslie, N. D.; Field, J. S.; Khan, A. A.; Ramesar, N. S. Tetrahedron Lett. 1993, 34, 1205.
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