http://www.sciencemadness.org/talk/files.php?pid=302583&aid=26587

Azole-based energetic salts.

A many-body polarizable force field has been developed and validated for ionic liquids (ILs) containing 1-methyl-3-alkylimidazolium, 1-alkyl-2-methyl-3-alkylimidazolium, N-methyl-N-alkylpyrrolidinium, N-alkylpyridinium, N-alkyl-N-alkylpiperidinium, N-alkyl-N-alkylmorpholinium, tetraalkylammonium, tetraalkylphosphonium, N-methyl-N-oligoetherpyrrolidinium cations and BF4−, CF3BF3−, CH3BF3−, CF3SO3−, PF6−, dicyanamide, tricyanomethanide, tetracyanoborate, bis(trifluoromethane sulfonyl)imide (Ntf2− or TFSI−), bis(fluorosulfonyl)imide (FSI−) and nitrate anions. Classical molecular dynamics (MD) simulations have been performed on 30 ionic liquids at 298, 333, and 393 K. The IL density, heat of vaporization, ion self-diffusion coefficient, conductivity, and viscosity were found in a good agreement with available experimental data. Ability of the developed force field to predict ionic crystal cell parameters has been tested on four ionic crystals containing Ntf2− anions. The influence of polarization on the struc...

Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids

Environmentally compatible next generation green energetic materials (GEMs).

Energetic Ionic Liquids as Explosives and Propellant Fuels: A New Journey of Ionic Liquid Chemistry

Ionic liquids are novel solvents of interest as greener alternatives to conventional organic solvents aimed at facilitating sustainable chemistry. As a consequence of their unusual physical properties, reusability, and eco-friendly nature, ionic liquids have attracted the attention of organic chemists. Numerous reports have revealed that many catalysts and reagents were supported in the ionic liquid phase, resulting in enhanced reactivity and selectivity in various important reaction transformations. However, synthetic chemists cannot ignore the stability data and intermolecular interactions, or even reactions that are directly applicable to organic reactions in ionic liquids. It is becoming evident from the increasing number of reports on use of ionic liquids as solvents, catalysts, and reagents in organic synthesis that they are not totally inert under many reaction conditions. While in some cases, their unexpected reactivity has proven fortuitous and in others, it is imperative that when selecting an ionic liquid for a particular synthetic application, attention must be paid to its compatibility with the reaction conditions. Even though, more than 200 room temperature ionic liquids are known, only a few reports have commented their effects on reaction mechanisms or rate/stability. Therefore, rather than attempting to give a comprehensive overview of ionic liquid chemistry, this review focuses on the non-innocent nature of ionic liquids, with a decided emphasis to clearly illuminate the ability of ionic liquids to affect the mechanistic aspects of some organic reactions thereby affecting and promoting the yield and selectivity.

/pdf/on-the-chemical-stabilities-of-ionic-liquids-5bj3zh86ia.pdf

On the Chemical Stabilities of Ionic Liquids

Energetic salts offer many advantages over conventional energetic molecular compounds. The use of nitrogen containing anions and cations contributes to high heats of formations and high densities. Their low carbon and hydrogen content gives rise to a good oxygen balance. The decomposition of these compounds is predominantly through the generation of dinitrogen which makes them very promising candidates for highly energetic materials for industrial or military applications.

Energetic nitrogen-rich salts and ionic liquids.

Energetische Salze bieten zahlreiche Vorteile gegenuber herkommlichen energetischen Molekulverbindungen. Die Verwendung von stickstoffhaltigen Kationen und Anionen tragt zu hoheren Bildungswarmen und Dichten bei, wobei durch den niedrigen Gehalt an Kohlenstoff und Wasserstoff auch eine gute Sauerstoffbilanz erzielt wird. Da bei der Zersetzung dieser stickstoffreichen Verbindungen ein groserer Anteil von Distickstoff entsteht, sind sie vielversprechende hochenergetische Materialien fur technische und militarische Anwendungen.

Stickstoffreiche energetische Salze und ionische Flüssigkeiten

Many advantages accrue from nitrogen-rich heterocyclic compounds compared to traditional molecular energetic compounds. Utilization of heterocyclic nitrogen-containing cations and anions in energetic salts gives rise to lower vapor pressures, higher heats of formation and higher densities. Additionally, smaller amounts of hydrogen and carbon contribute to a better oxygen balance than normally is found with their carbocyclic analogues. Nitrogen-rich compounds are promising high energetic materials that may be more acceptable than their alternatives for both industrial and military uses since a higher percentage of their decomposition products will be dinitrogen.

Nitrogen-Rich Heterocycles

Modern Organofluorine Chemistry-Synthetic Aspects

Reaction of 1-decyl-2-methylimidazole ( 1 ) with linear bromoalkanes 2a , 2b in refluxing acetonitrile leads to the formation of quaternary bromide salts 3a , 3b in excellent isolated yields. Quaternary salts 3a , 3b were metathesized with KPF 6 ( 4a ), LiNTf 2 ( 4b ), LiBF 4 ( 4c ), or KOTf ( 4d ) in water to form the ionic liquids 5a - 5h in very good yields. These new ionic liquids are liquid at ambient temperature, immiscible with water, miscible with acetone and chloroform and thermally stable up to 350 °C.

Dayal T. Meshri

Papers

Energetic nitrogen-rich salts and ionic liquids.

Stickstoffreiche energetische Salze und ionische Flüssigkeiten

Nitrogen-Rich Heterocycles

Modern Organofluorine Chemistry-Synthetic Aspects

New Trisubstituted Imidazolium-Based Room Temperature Ionic Liquids