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Wittig, G.; Hoffmann, R. W. Organic Syntheses; Wiley & Sons: New York, 1973: Collect. Vol. 5, pp 60-66.
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34247183346
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Alternatively, the TS search gave a Mulliken CT complex that does not lead to the subsequent reaction, Chemical Equation Presented
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Alternatively, the TS search gave a Mulliken CT complex that does not lead to the subsequent reaction. (Chemical Equation Presented)
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78
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34247272686
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While TS of the first transfer, TS(13, 13 → 14) was obtained successfully, that of the second one could not be obtained in spite of many attempts. Probably, the neutralization process from 14 to the product (10a, 10b) has a particularily small activation energy. In general, neutral reactions from ion-pair species are difficult to describe by the calculations which can not include the bulk solvent effect
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While TS of the first transfer, TS(13 + 13 → 14) was obtained successfully, that of the second one could not be obtained in spite of many attempts. Probably, the neutralization process from 14 to the product (10a + 10b) has a particularily small activation energy. In general, neutral reactions from ion-pair species are difficult to describe by the calculations which can not include the bulk solvent effect.
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79
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34247197902
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The one-center addition process, 1 + 2 → 11, was calculated to be of the monotonic energy decrease.
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The one-center addition process, 1 + 2 → 11, was calculated to be of the monotonic energy decrease.
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80
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33845375008
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2) energy splitting in 1 was determined by photoelectron spectrum to be 37.7 kcal/mol: Leopold, D. G.; Miller, A. E. S.; Lineberger, W. C. J. Am. Chem. Soc. 1986, 108, 1379-1384.
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2) energy splitting in 1 was determined by photoelectron spectrum to be 37.7 kcal/mol: Leopold, D. G.; Miller, A. E. S.; Lineberger, W. C. J. Am. Chem. Soc. 1986, 108, 1379-1384.
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Wiley & Sons: New York
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34247249033
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Logullo, F. M.; Seitz, A. H.; Friedman, L. Organic Syntheses; Wiley & Sons: New York, 1973; Collect. 5, pp 54-59.
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(d) Logullo, F. M.; Seitz, A. H.; Friedman, L. Organic Syntheses; Wiley & Sons: New York, 1973; Collect. Vol. 5, pp 54-59.
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85
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34247247947
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13C NMR to individual component 10a-c: δ 120.8 (d, C-10 or C-13), 121.5, 121.6, 122.1, 122.4, 122.4, 123.6 (d, C-11 or C-12), 124.0, 124.2 (3C), 124.8, 128.4 (s, C-8), 129.5, 130.2, 133.6 (s, C-2), 133.6, 135.2, 137.9 (s, C-9 or C-14), 138.1, 138.2, 139.1, 140.0, and 141.7.
-
13C NMR to individual component 10a-c: δ 120.8 (d, C-10 or C-13), 121.5, 121.6, 122.1, 122.4, 122.4, 123.6 (d, C-11 or C-12), 124.0, 124.2 (3C), 124.8, 128.4 (s, C-8), 129.5, 130.2, 133.6 (s, C-2), 133.6, 135.2, 137.9 (s, C-9 or C-14), 138.1, 138.2, 139.1, 140.0, and 141.7.
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