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231224s2015 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.23999
|2 doi
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|a eng
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| 100 |
1 |
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|a Heinz, Norah
|e verfasserin
|4 aut
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| 245 |
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|a A theoretical study of imine hydrocyanation catalyzed by halogen-bonding
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|c 2015
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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 02.12.2015
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|a Date Revised 10.08.2015
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2015 Wiley Periodicals, Inc.
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|a A detailed theoretical study of the mechanism and energetics of an organocatalysis based on C=N activation by halogen-bonding is presented for the hydrocyanation of N-benzylidenemethylamine. The calculations at the level of scalar-relativistic gradient-corrected density functional theory give an insight in this catalytic concept and provide information on the characteristics of four different monodentate catalyst candidates acting as halogen-bond donors during the reaction
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|a Journal Article
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|a density-functional theory
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4 |
|a halogen-bonding
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4 |
|a hydrocyanation
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4 |
|a organocatalysis
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| 650 |
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4 |
|a reaction mechanism
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| 700 |
1 |
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|a Dolg, Michael
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Berkessel, Albrecht
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 36(2015), 24 vom: 15. Sept., Seite 1812-7
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:36
|g year:2015
|g number:24
|g day:15
|g month:09
|g pages:1812-7
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|u http://dx.doi.org/10.1002/jcc.23999
|3 Volltext
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