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231223s2009 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21176
|2 doi
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|a pubmed24n0618.xml
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|a eng
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| 100 |
1 |
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|a Wang, Meiyan
|e verfasserin
|4 aut
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| 245 |
1 |
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|a Reaction mechanism of palladium-catalyzed silastannation of allenes by density functional theory
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|c 2009
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 30.07.2009
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|a Date Revised 21.11.2013
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|a published: Print
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|a Citation Status MEDLINE
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|a (c) 2008 Wiley Periodicals, Inc.
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|a The reaction mechanism of Pd(0)-catalyzed allenes silastannation reaction is investigated by the density functional method B3LYP. The overall reaction mechanism is examined. For the allene insertion step, the Pd-Si bond is preferred over the Pd-Sn bond. The electronic mechanism of the allene insertion into Pd-Si bond to form sigma-vinylpalladium (terminal-insertion) and sigma-allylpalladium (internal-insertion) insertion products is discussed in terms of the electron donation and back-donation. It is found that the electron back-donation is significant for both terminal- and internal-insertion. During allene insertion into Pd-Si bond, internal-insertion is preferred over terminal-insertion. By using methylallene, the regio-selectivity for the monosubstituted allene insertion into Pd-Si and Pd-Sn bond is analyzed
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|a Journal Article
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|a Alkadienes
|2 NLM
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|a Organometallic Compounds
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|a Palladium
|2 NLM
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|a 5TWQ1V240M
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|a Tin
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|a Silicon
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| 700 |
1 |
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|a Cheng, Lin
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|4 aut
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|a Hong, Bo
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Wu, Zhijian
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 30(2009), 9 vom: 15. Juli, Seite 1521-31
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:30
|g year:2009
|g number:9
|g day:15
|g month:07
|g pages:1521-31
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|u http://dx.doi.org/10.1002/jcc.21176
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