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http://hdl.handle.net/10261/154886
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dc.contributor.author | Cebollada, Andrea | - |
dc.contributor.author | Vellé, Alba | - |
dc.contributor.author | Sanz Miguel, Pablo J. | - |
dc.date.accessioned | 2017-09-07T12:30:36Z | - |
dc.date.available | 2017-09-07T12:30:36Z | - |
dc.date.issued | 2016 | - |
dc.identifier | doi: 10.1107/S2053229616006781 | - |
dc.identifier | e-issn: 2053-2296 | - |
dc.identifier.citation | Acta Crystallographica Section C: Structural Chemistry 72(6): 456-459 (2016) | - |
dc.identifier.uri | http://hdl.handle.net/10261/154886 | - |
dc.description.abstract | N-Heterocyclic carbene (NHC) based systems are usually exploited in the exploration of catalytic mechanisms and processes in organocatalysis, and homo- and heterogeneous catalysis. However, their molecular structures have not received adequate attention. The NHC proligand methylenebis(N-butylimidazolium) has been synthesized as the acetonitrile solvate of the diiodide salt, C15H26N4(2+)·2I(-)·CH3CN [1,1'-methylenebis(3-butylimidazolium) diiodide acetonitrile monosolvate], and fully characterized. An interesting cation-anion connection pattern has been identified in the crystal lattice, in which three iodide anions interact simultaneously with the cisoid-oriented cation. A Hirshfeld surface analysis reveals the predominance of hydrogen bonding over anion-π interactions. This particular arrangement is observed in different methylene-bridged bis(imidazolium) cations bearing chloride or bromide counter-anions. Density functional theory (DFT) calculations with acetonitrile as solvent reproduce the geometry of the title cation. | - |
dc.publisher | International Union of Crystallography | - |
dc.rights | closedAccess | - |
dc.subject | NHC | - |
dc.subject | N-heterocyclic carbene | - |
dc.subject | Interaction pattern | - |
dc.subject | Hirshfeld surface analysis | - |
dc.subject | DFT analysis | - |
dc.subject | Imidazolium salts | - |
dc.title | Hirshfeld and DFT analysis of the N-heterocyclic carbene proligand methylenebis(N-butylimidazolium) as the acetonitrile-solvated diiodide salt | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1107/S2053229616006781 | - |
dc.date.updated | 2017-09-07T12:30:36Z | - |
dc.description.version | Peer Reviewed | - |
dc.language.rfc3066 | eng | - |
dc.relation.csic | Sí | - |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.openairetype | artículo | - |
item.grantfulltext | none | - |
item.cerifentitytype | Publications | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | No Fulltext | - |
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