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Previous theoretical studies on diazaphospholes: L. Nyulászi, P. Várnai, W. Eisfeld, M. Regitz, J. Comput. Chem. 1997, 18, 609.
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31
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85163248625
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Previous theoretical studies on silyl migration: T. J. Barton, J. Lin, S. Ijadi-Maghsoodi, M. D. Power, X. Zhang, Z. Ma, H. Shimizu, M. S. Gordon, J. Am. Chem. Soc. 1995, 117, 11695.
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32
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85163246554
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3- and H-migration, respectively [B3LYP/6-31+G(d) level]. The total energy of 3-silyl-1H-1,2, 4-diazaphosphole is close to that of 5-silyl-1H-1,2,4-diazaphosphole. See Supporting Information.
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3- and H-migration, respectively [B3LYP/6-31+G(d) level]. The total energy of 3-silyl-1H-1,2, 4-diazaphosphole is close to that of 5-silyl-1H-1,2,4-diazaphosphole. See Supporting Information.
-
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-
-
33
-
-
85163244348
-
-
-1 at the B3LYP/6-31+G(d) level of calculation because of the steric repulsion between methyl and trimethylsilyl groups.
-
-1 at the B3LYP/6-31+G(d) level of calculation because of the steric repulsion between methyl and trimethylsilyl groups.
-
-
-
-
34
-
-
85163247496
-
-
-1 at the B3LYP/6-31+G(d) level. See Supporting Information.
-
-1 at the B3LYP/6-31+G(d) level. See Supporting Information.
-
-
-
-
35
-
-
85163247046
-
-
In the previous studies on symmetrically 3,5-disubstituted 1H-1,2,4-diazaphospholes, the C-3 position was assigned on the basis of the slightly smaller 1JPC constant: R. M. Claramunt, C. López, A. Schmidpeter, A. Willhalm, J. Elguero, I. Alkorta, Spectroscopy 2001, 15, 27
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PC constant: R. M. Claramunt, C. López, A. Schmidpeter, A. Willhalm, J. Elguero, I. Alkorta, Spectroscopy 2001, 15, 27.
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37
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85163246580
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Compound 10 was alternatively obtained from 1 and diazomethane in 79% yield: Y. Kawai, Dissertation, Tohoku University, 1990.
-
Compound 10 was alternatively obtained from 1 and diazomethane in 79% yield: Y. Kawai, Dissertation, Tohoku University, 1990.
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85163246425
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85163248455
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85163244089
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Bond lengths of 1.33280 and 1.35033 Å were theoretically determined for the two C=N bonds of 9xx at the B3LYP/6-31+G(d) level.
-
Bond lengths of 1.33280 and 1.35033 Å were theoretically determined for the two C=N bonds of 9xx at the B3LYP/6-31+G(d) level.
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50
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