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

Abstract

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

Der Einfluss von Wasserstoffbrückendefekten auf die Eigenschaften ionischer Flüssigkeiten

“…[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.…”

Physico-Chemical Properties of Task-Specific Ionic Liquids

“…N is the Avogadro number and W the molecular weight. In a different study, Trohalaki et al [83] used heuristic methods based in several linear regressions to obtain the density of triazolium bromides, the descriptors were used in order to represent the degree of electrostatic interaction and the relation between the surface charge associated to hydrogen bridges and the total surface. Valderrama et al [84] reported a semi-empirical linear model based on empirical parameters and boiling points that can help for the determination of ILs density values at different temperatures.…”

Chemical Kinetics Interpretation of Hypergolicity of Ionic Liquid-Based Systems

“…Such strategies may also be of interest for designing energetic materials. Approximately 10 18 different ionic liquids are possible (Trohalaki et al, (2005)). …”