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231225s2020 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26403
|2 doi
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|a pubmed24n1046.xml
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|a eng
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|a Jana, Gourhari
|e verfasserin
|4 aut
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|a Effect of substitution on the bonding in He dimer confined within dodecahedrane
|b A computational study
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|c 2020
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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
|b cr
|2 rdacarrier
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|a Date Revised 16.09.2020
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2020 Wiley Periodicals LLC.
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|a The effect of substitution in the dodecahedrane (C20 H20 ) cage on bonding in the confined He dimer is analyzed. The HeHe distances inside the halogenated dodecahedrane C20 X20 (X = FBr) cages are found to be less than half of that in the free He dimer. Comparing the equilibrium structure of He2 C20 H20 with He2 @C20 X20 at ωB97XD/def2-TZVPP level, it is found that the He-He distances are relatively larger in the latter cases indicating the influence of halogen groups on the interaction between the cage and the trapped He pair. The viability of the He2 @C20 X20 complexes is reflected in the presence of a very high activation energy barrier against the thermochemically feasible dissociation process producing free He2 and C20 X20 . Quantum theory of atoms in molecules (QTAIM) approach reveals a partial covalent interaction between He pair
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|a Journal Article
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|a QTAIM
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4 |
|a encapsulated complexes
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| 650 |
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|a energy decomposition analysis
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| 650 |
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|a non-covalent interaction
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| 650 |
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|a structure and stability
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1 |
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|a Chattaraj, Pratim K
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 41(2020), 28 vom: 30. Okt., Seite 2398-2405
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:41
|g year:2020
|g number:28
|g day:30
|g month:10
|g pages:2398-2405
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|u http://dx.doi.org/10.1002/jcc.26403
|3 Volltext
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