Correlation of the Melting Points of Potential Ionic Liquids (Imidazolium Bromides and Benzimidazolium Bromides) Using the CODESSA Program  [<i>J. Chem. Inf. Comput. Sci</i>. <i>42</i>, 225-231 (2002)]

Katritzky, Alan R.; Jain, Ritu; Lomaka, Andre; Petrukhin, Ruslan; Karelson, Mati; Visser, Ann E.; Rogers, Robin D.

doi:10.1021/ci049691z

Cited by 26 publications

(28 citation statements)

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“…Equations 1 and 2 are also similar to melting-point QSARs derived for other ionic liquids in that they involve hydrogen-bond descriptors and NRI. 9,17 Ten excellent, single-descriptor QSPRs were derived for the densities of the bromide salts and are displayed in Table 5. Most descriptors include either various measures of hydrogen-bonding capability or have to do with the partial atomic charge distribution and are interpreted as characterizing the interactions between ions.…”

Section: Resultsmentioning

confidence: 99%

“…4,5,6,7,8 Energetic ionic liquids should be inherently less toxic than hydrazine-based fuels because the exposure routes are greatly diminished due to their low vapor pressures. Although approximately 10 18 different ionic liquids are possible, 9 even basic physical-property data, such as the density and melting point, exist for relatively few. Derivation of melting-point QSPRs (Quantitative Structure-Property Relationships -models that relate chemical structure to physical properties) for energetic ionic liquids would therefore greatly aid in the molecular design of new families of energetic ionic liquids.…”

Section: Introductionmentioning

confidence: 99%

“…19 The resulting melting-point QSPRs have r 2 values ranging from 0.690-0.788, except for the QSPR derived for a subset of 18 substituted imidazolium bromides, which has an r 2 value of 0.943. 9,17 Liquid-density QSPRs have been previously derived for alkanes in two studies. 20,21 In the first study, structural descriptors computed from molecular graphs were used to derive physical properties, including liquid density, for 134 alkanes.…”

Section: Introductionmentioning

confidence: 99%

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Quantitative Structure−Property Relationships for Melting Points and Densities of Ionic Liquids

et al. 2004

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Public reporting burden for the collection of information is estimated to average 1 hour per response, including the time for reviewing instructions, searching existing data sources, gathering and maintaining the data needed, and completing and reviewing the collection of information. Send comments regarding this burden estimate or any other aspect of this collection of information, including suggestions for reducing this burden, to Washington Headquarters Services, Directorate for Information Operations and Reports, 1215 Jefferson Davis Highway, Suite 1204, Arlington VA 22202-4302. Respondents should be aware that notwithstanding any other provision of law, no person shall be subject to a penalty for failing to comply with a collection of information if it does not display a currently valid OMB control number. Although some of the descriptors that appear in our QSPRs were designed to describe chemical reactions, we infer that they serve in this study to quantify interactions between the cation and anion. Melting-point QSPRs were then derived from molecular orbital, thermodynamic, and electrostatic descriptors. Good correlations with the experimental data were found. The correlation coefficients for three-parameter melting-point QSPRs and for one-parameter density QSPRs exceed 0.9. Although some of the descriptors that appear in our QSPRs were designed to describe chemical reactions, we infer that they serve in this study to quantify interactions between the cation and anion.3

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Quantitative Structure−Property Relationships for Melting Points and Densities of Ionic Liquids

et al. 2004

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“…[17][18][19][20][21] [8,9] Andererseits argumentiert Hunt mithilfe quantenchemischer Rechnungen, dass die Erhöhung von Schmelzpunkten und Viskositäten durch C(2)-Methylierung von der verringerten Entropie herrührt. [5,6] Erst kürzlich zeigten Noack et al, dass weder die "Defekt-Hypothese" von Fumino et al noch die "Entropie-Hypothese" von Hunt allein die ¾nderungen der physikalisch-chemischen Eigenschaften erklären können.…”

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Der Einfluss von Wasserstoffbrückendefekten auf die Eigenschaften ionischer Flüssigkeiten

et al. 2011

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“…Two separate studies were reported for pyridinium, [22] and benzylimidazolium bromides. [23] Melting point data were withdrawn from the Beilstein database and ranged from 30 to 370 ºC. A total of 126 pyridiniums and 149 benzylimidazoliums were modelled, respectively.…”

Section: Reports On Modelling Melting Point For Ionic Liquidsmentioning

confidence: 99%

Physico-Chemical Properties of Task-Specific Ionic Liquids

Branco¹,

Carrera²,

Aires-de-Sousa³

et al. 2011

Ionic Liquids: Theory, Properties, New Approaches

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Correlation of the Melting Points of Potential Ionic Liquids (Imidazolium Bromides and Benzimidazolium Bromides) Using the CODESSA Program [J. Chem. Inf. Comput. Sci. 42, 225-231 (2002)]

Cited by 26 publications

References 0 publications

Quantitative Structure−Property Relationships for Melting Points and Densities of Ionic Liquids

Quantitative Structure−Property Relationships for Melting Points and Densities of Ionic Liquids

Der Einfluss von Wasserstoffbrückendefekten auf die Eigenschaften ionischer Flüssigkeiten

Physico-Chemical Properties of Task-Specific Ionic Liquids

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