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Ohwada, T.1
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3042759680
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note
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CH orbital is an antibonding orbital of carbon and hydrogen atomic orbitals, electron delocalization to the present orbital leads to C-H bond cleavage. Other remaining components also interact with the major component to influence the reactivity. Construction of the reactive orbital of deprotonation of carbonyl compounds: (Diagram presented).
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21
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3042752720
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note
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Regression coefficient of Figure 4: r = 0.783.
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22
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3042750439
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note
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Regression coefficient of Figure 5: r = 0.924. When the data for 7 and 8 are excluded, the regression coefficient increases: r = 0.993. Similarly when 7 and 8 are excluded in Figure 5, the regression coefficient is r = 0.835.
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23
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3042711768
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note
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i.
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25
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3042795804
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note
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All the calculated transition structures involved coordination of the lithium cation to the oxygen atom of the carbonyl or ether group. In the case of dimethyl malonate 7, only the Li-bidentate-type transition structure was found, whereas the monodentate-type structures were obtained in the cases of 1, 5, 6, and 8.
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26
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3042831685
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note
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unoc from the values of the stable structures.) 1, 131.7 (+4.1); 5, 138.7 (+0.5); 6, 137.2 (-0.3); 7, 153.5 (-11.1); 8, 143.5 (-16.6).
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27
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3042791243
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note
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unoc values of the activated structures were used.)
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29
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0037042241
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Karty, J. M.; Janaway, G. A.; Brauman, J. I. J. Am. Chem. Soc. 2002, 124, 5213-5221.
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1642535349
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