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more..
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29
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2642654728
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note
-
Detailed geometrical parameters and energies for 1 and their level dependence are given in the Supporting Information.
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-
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31
-
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2642626119
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note
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2 bond. Therefore, the difference among three CC bond lengths in 9 (and also in 1) may partly be ascribed to the electronic effects of the silyl substituent.
-
-
-
-
32
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2642633244
-
-
note
-
The stabilization of 1 as well as methylenecyclopropene is much smaller than ΔE of benzene (38.9 kcal/mol), which is calculated by using a reaction of benzene with cyclohexane to give cylohexene and 1,3-cyclohexadiene.
-
-
-
-
33
-
-
2642598508
-
-
note
-
Following this reasoning, the Si=C double bond in the nonplanar form of 1 and related molecules is here drawn with a broken line.
-
-
-
-
35
-
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2642663964
-
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note
-
Since we discuss only the relative atomic charges, the HF charges were calculated. It was checked that the HF charges gave the same trend as the MP2 charges at several geometrical points.
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-
-
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36
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2642636338
-
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note
-
See Supporting Information for the details including the results of the calculations for the reaction pathways not discussed in the text.
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38
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0001155259
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Similar effects are found in the literature: Yeo, G. A.; Ford, T. A. THEOCHEM 1988, 45, 247.
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0009023810
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