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231225s2019 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.25845
|2 doi
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|a pubmed24n0987.xml
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|a eng
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|a El-Hamdi, Majid
|e verfasserin
|4 aut
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|a Hydrogen splitting by pyramidalized 13-15 donor-acceptor cryptands
|b A computational study
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|c 2019
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Revised 23.07.2019
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2019 Wiley Periodicals, Inc.
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|a A series of new donor-acceptor cryptands, where pyramidalized donor (azaadamantane) and acceptor (bora/ala/adamantane) molecules are spatially oriented toward each other and linked via aromatic spacer, are constructed and computationally studied at M06-2X and ωB97X-D levels of theory. Kinetic stability of the perfluorinated bora- and ala-adamantane with respect to F migration to group 13 element is demonstrated. The effectiveness of the constructed cryptands, featuring pyramidalized perfluorinated acceptor moieties, in the heterolytic splitting of molecular hydrogen is predicted. Hydrogen splitting is highly exothermic and exergonic and is accompanied by small activation barriers. The most promising candidates for the experimental studies are identified. © 2019 Wiley Periodicals, Inc
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|a Journal Article
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|a DFT study
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|a Lewis acids
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|a Lewis bases
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|a cryptands
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|a hydrogen splitting
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| 700 |
1 |
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|a Timoshkin, Alexey Y
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 40(2019), 21 vom: 05. Aug., Seite 1892-1901
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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|g volume:40
|g year:2019
|g number:21
|g day:05
|g month:08
|g pages:1892-1901
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|u http://dx.doi.org/10.1002/jcc.25845
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