2014
DOI: 10.5935/0103-5053.20140220
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Solid, Solution and Gas Phase Interactions of an Imidazolium-Based Task-Specific Ionic Liquid Derived from Natural Kojic Acid

Abstract: Um líquido iônico imidazólio de função específica derivado do ácido kójico natural teve suas interações supramoleculares investigadas no estado sólido, em solução e em fase gasosa. Diferentes técnicas como difração de raios X de monocristal, espectroscopia de ressonância magnética nuclear (NMR), espectrofotometria UV-Vis, medidas de condutividade, espalhamento de raios X em baixo ângulo (SAXS), espectrometria de massas (tandem) com ionização por electrospray (ESI-MS(/MS)) e cálculos teóricos permitiram uma inv… Show more

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Cited by 3 publications
(3 citation statements)
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“…The Laplacian of the electron density, ∇ 2 ρ­( r ), provides a measure of either charge concentration (∇ 2 ρ­( r ) < 0) or depletion (∇ 2 ρ­( r ) > 0) of the electron density distribution, the latter being characteristic of closed-shell interactions such as H-bonding when ρ­( r ) is relatively small . ∇ 2 ρ­( r ) values at the BCP ranging from 0.024 to 0.139 (atomic units), ellipticity values ε < 0.1, and ρ­( r ) in the range of 0.002–0.040 (au) are commonly associated with HB-type interactions. Looking at Table , the ellipticity criterion is retained for all HB BCPs, whereas for the ∇ 2 ρ­( r ) and ρ­( r ), values were not strictly within the literature classification . Nonetheless, the aforementioned classification was established by Koch and Popelier for C–H–O HBs, whereas in the present work, we focus only on conventional HBs.…”
Section: Results and Discussionmentioning
confidence: 99%
“…The Laplacian of the electron density, ∇ 2 ρ­( r ), provides a measure of either charge concentration (∇ 2 ρ­( r ) < 0) or depletion (∇ 2 ρ­( r ) > 0) of the electron density distribution, the latter being characteristic of closed-shell interactions such as H-bonding when ρ­( r ) is relatively small . ∇ 2 ρ­( r ) values at the BCP ranging from 0.024 to 0.139 (atomic units), ellipticity values ε < 0.1, and ρ­( r ) in the range of 0.002–0.040 (au) are commonly associated with HB-type interactions. Looking at Table , the ellipticity criterion is retained for all HB BCPs, whereas for the ∇ 2 ρ­( r ) and ρ­( r ), values were not strictly within the literature classification . Nonetheless, the aforementioned classification was established by Koch and Popelier for C–H–O HBs, whereas in the present work, we focus only on conventional HBs.…”
Section: Results and Discussionmentioning
confidence: 99%
“…Within QTAIM, the ellipticity of the electron density has been employed to characterize electrocyclic reactions, owing to its ability to capture the changes in the anisotropy of the electron density at the BCP, or to clarify the nature of intermolecular interactions. , The bond ellipticity (ε) is defined in terms of the cylindricity of the electron density at the BCP, accounting for its principal curvatures (eigenvalues of the Hessian matrix, λ 1 , λ 2 , and λ 3 , such that λ 1 and λ 2 are the negative eigenvalues) and is written as ε = λ 1 /λ 2 – 1. The negative eigenvalues of the Hessian of the electron density (∇ 2 ρ­( r )) at the BCP are degenerate when the axes associated with the respective curvatures are symmetrically equivalent, as in the single CC bond of ethane (i.e., λ 1 = λ 2 and ε = 0) (Figure ).…”
mentioning
confidence: 99%
“…The UV-Vis analysis indicates the presence of π conjugated systems in the imidazolium ring and can be utilized to confirm the structure of imidazolium-based PILs. [19] The UV-vis spectra of the synthesized poly ((1-vinyl-3 alkyl imidazolium) bromide) have been recorded in the 200-400 nm range (Figure 3). The effect of alkyl chain length on the UV absorption of 1-alkyl-3methylimidazole tetrafluoroborate [Cnmim][BF 4 ] where n = 2, 4 and 8 have been reported.…”
Section: Uv-visible Analysismentioning
confidence: 99%