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more..
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22
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84962350387
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note
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- system by the use of the broken-symmetry natural orbital occupations. If the system is ionic, the occupation is either 2 or 0 in natural orbitals. If the system is the singlet biradical, noninteger occupations (e.g., 1.5 and 0.5) are brought about. As a result of the natural-orbital calculation, the occupation was confirmed to be completely 2 or 0, and the migration is of the ionic character.
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23
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33748960439
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Houk, K. N.; Li, Y.; Evanseck, J. D. Angew. Chem., Int., Ed. 1992, 31, 682.
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Houk, K.N.1
Li, Y.2
Evanseck, J.D.3
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24
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84962395295
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note
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The following small CT interaction contributes slightly to the carbanion shift. The antisymmetric CT interaction is substantiated by the shape of HOMO of TS shown in Figure S4(b) (Supporting Information).
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