Integrated Process and Ionic Liquid Design by Combining Flowsheet Simulation with Quantum-Chemical Solvent Screening

2018 ◽  
pp. 2167-2172 ◽  
Author(s):  
Simon Bechtel ◽  
Zhen Song ◽  
Teng Zhou ◽  
Tanja Vidakovic-Koch ◽  
Kai Sundmacher
Keyword(s):  
Ionic Liquid ◽  
Quantum Chemical ◽  
Integrated Process ◽  
Flowsheet Simulation

Synthesis and Characterization of Super-Molecular Ionic Liquids

2011 ◽  
Vol 197-198 ◽  
pp. 906-910
Author(s):  
Hui Ru Liu ◽  
Li Qiang Lv ◽  
Xing Chen Zhang
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Melting Point ◽  
Quantum Chemical ◽  
Organic Molecules ◽  
Raw Materials ◽  
Ammonium Thiocyanate ◽  
Molar Ratio ◽  
Molecular Ion

This study concerned a novel super-molecular ionic liquid synthesized by ammonium thiocyanate and caprolactam. The physical characters such as melting point and electric conductivity were investigated. Results showed that the melting point is -12.2°C at the molar ratio of 3:1 (caprolactam/ammonium thiocyanate), which is much lower than raw materials. The electric conductivities of synthesized ionic liquids were close to that of imidazole ILs. The structure of ionic liquid was characterized by IR,1HNMR and quantum chemical calculations. It was shown that the NH4+cation connected with caprolactam organic molecules by hydrogen bonds, leading to the forming of a super-molecular ion. The electrostatic attraction of super-molecular ion with anion was decreased because of the larger volume of super-molecular ion than original cation, thus the melting point decreased. The key properties that distinguish super-molecular ionic liquid from other ILs were the presence of supermolecular ion, which can be used to build up a hydrogen-bonded network. This type ion liquid was named as super-molecular ion liquid.

scholarly journals Understanding the ionic liquid [NC4111][NTf2] from individual building blocks: an IR-spectroscopic study

2015 ◽  
Vol 17 (13) ◽  
pp. 8518-8529 ◽  
Author(s):  
Kenny Hanke ◽  
Matin Kaufmann ◽  
Gerhard Schwaab ◽  
Martina Havenith ◽  
Conrad T. Wolke ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Spectroscopic Study ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Molecular Level ◽  
Building Blocks ◽  
Spectroscopic Methods ◽  
Ir Spectroscopic

This study uses complementary spectroscopic methods in combination with quantum chemical calculations to explore at a molecular level the ionic liquid [NC4111][NTf2] from single ions to the bulk.

Hydrogen-Bonding and the Dissolution Mechanism of Uracil in an Acetate Ionic Liquid: New Insights from NMR Spectroscopy and Quantum Chemical Calculations

2013 ◽  
Vol 117 (15) ◽  
pp. 4109-4120 ◽  
Author(s):  
João M. M. Araújo ◽  
Ana B. Pereiro ◽  
José N. Canongia Lopes ◽  
Luís P. N. Rebelo ◽  
Isabel M. Marrucho
Keyword(s):  
Ionic Liquid ◽  
Hydrogen Bonding ◽  
Nmr Spectroscopy ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Dissolution Mechanism

Quantum chemical and experimental insights for the ionic liquid facilitated thermal dehydrogenation of ethylene diamine bisborane

RSC Advances ◽  
2015 ◽  
Vol 5 (104) ◽  
pp. 85280-85290 ◽  
Author(s):  
Basudhrity Banerjee ◽  
Debashis Kundu ◽  
G. Pugazhenthi ◽  
Tamal Banerjee
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Quantum Chemical ◽  
Ethylene Diamine ◽  
Thermal Dehydrogenation

Ionic liquids (ILs) were screened on the basis of solubility of ethylene diamine bisborane (EDAB) using the COSMO-SAC model and LUMO–HOMO calculations. Thereafter, thermal dehydrogenation of EDAB was conducted with imidazolium-acetate based ILs.

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