2012
DOI: 10.1021/jp209561t
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Structural Heterogeneity and Unique Distorted Hydrogen Bonding in Primary Ammonium Nitrate Ionic Liquids Studied by High-Energy X-ray Diffraction Experiments and MD Simulations

Abstract: Liquid structure and the closest ion-ion interactions in a series of primary alkylammonium nitrate ionic liquids [C(n)Am(+)][NO(3)(-)] (n = 2, 3, and 4) were studied by means of high-energy X-ray diffraction (HEXRD) experiments with the aid of molecular dynamics (MD) simulations. Experimental density and X-ray structure factors are in good accordance with those evaluated with MD simulations. With regard to liquid structure, characteristic peaks appeared in the low Q (Q: a scattering vector) region of X-ray str… Show more

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Cited by 116 publications
(131 citation statements)
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“…An interesting feature of the X-ray diffraction patterns of 4-MeOBAN and 4-HOBAN is that, contrary to what is observed in the alkyl ancestor BAN (see our data below and Ref. [2]), no evident low q diffraction peak (sometimes called the "pre-peak") is detected. This effect is brought about by both methoxy and hydroxy groups, in agreement with the results of Russina et al, [3,4] Triolo et al, [5] Shimizu et al, [6] and Campetella et al, [7] according to which the presence of a polar group in the alkyl chain This study reports the performance of classical molecular dynamics (MD) in predicting the X-ray diffraction patterns of butylammonium nitrate (BAN) and two derivatives, 4-hydroxybutan-1-ammonium nitrate (4-HOBAN) and 4-methoxybutan-1-ammonium nitrate (4-MeOBAN).…”
Section: Introductioncontrasting
confidence: 51%
“…An interesting feature of the X-ray diffraction patterns of 4-MeOBAN and 4-HOBAN is that, contrary to what is observed in the alkyl ancestor BAN (see our data below and Ref. [2]), no evident low q diffraction peak (sometimes called the "pre-peak") is detected. This effect is brought about by both methoxy and hydroxy groups, in agreement with the results of Russina et al, [3,4] Triolo et al, [5] Shimizu et al, [6] and Campetella et al, [7] according to which the presence of a polar group in the alkyl chain This study reports the performance of classical molecular dynamics (MD) in predicting the X-ray diffraction patterns of butylammonium nitrate (BAN) and two derivatives, 4-hydroxybutan-1-ammonium nitrate (4-HOBAN) and 4-methoxybutan-1-ammonium nitrate (4-MeOBAN).…”
Section: Introductioncontrasting
confidence: 51%
“…180 Detailed structures including cation−anion, anion−anion, and cation−cation correlations have also been reported for EAN, PAN, and BAN studied by high-energy X-ray diffraction and MD simulations. 42 The nanostructure of PILs is tailorable through simple changes to their cation or anion structure. Increasing the alkyl chain length on the cation leads to a linear increase in the intermediate range order, d 2 , of 2.3 Å per additional −CH 2 − group.…”
Section: Bulk Nanostructure/mesostructure Of Ionic Liquidsmentioning
confidence: 99%
“…Ab initio calculations support the significant hydrogen bonding interaction of EtNH2···HNO3 both in gas phase and in a dielectric solution with the PCM (polarlizable continuum model). 71,72 Hence, the hydrogen bonding between cation-cation and cation-anion plays essential roles in macroscopic properties of the PILs composed of cations with the 2-hydroxyethyl group(s). Large angle neutron 63 and X-ray 71,73 scattering experiments with the aid of molecular simulations may provide direct structural evidences at an atomistic level, and are now going on.…”
Section: Acid-base Propertymentioning
confidence: 99%