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Hirshfeld and DFT analysis of the N-heterocyclic carbene proligand methylenebis(N-butylimidazolium) as the acetonitrile-solvated diiodide salt

AuthorsCebollada, Andrea ; Vellé, Alba; Sanz Miguel, Pablo J.
N-heterocyclic carbene
Inter­action pattern
Hirshfeld surface analysis
DFT analysis
Imidazolium salts
Issue Date2016
PublisherInternational Union of Crystallography
CitationActa Crystallographica Section C: Structural Chemistry 72(6): 456-459 (2016)
AbstractN-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.
Identifiersdoi: 10.1107/S2053229616006781
e-issn: 2053-2296
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