Theoretical Study of Ionic Liquids on the Difference of Melting Points between Tertiary and Quaternary Ammonium Triflates

2011 ◽  
Vol 40 (7) ◽  
pp. 690-692 ◽  
Author(s):  
Kazuki Mori ◽  
Kazuhisa Sakakibara
Keyword(s):  
Ionic Liquids ◽  
Quaternary Ammonium ◽  
Theoretical Study ◽  
Melting Points ◽  
The Difference

Difference in chemical bonding between lithium and sodium salts: influence of covalency on their solubility

2017 ◽  
Vol 19 (26) ◽  
pp. 17366-17372 ◽  
Author(s):  
Su Chen ◽  
Jun Ishii ◽  
Shunsuke Horiuchi ◽  
Masahiro Yoshizawa-Fujita ◽  
Ekaterina I Izgorodina
Keyword(s):  
Ionic Liquids ◽  
Chemical Bonding ◽  
Theoretical Study ◽  
Lithium Salts ◽  
Sodium Salts ◽  
The Difference

The current theoretical study explains the difference in solubility between lithium and sodium salts in ionic liquids due to increased covalency in lithium salts.

Quaternary ammonium-based ionic liquids bearing different numbers of hydroxyl groups as highly efficient catalysts for the fixation of CO2: a theoretical study by QM and MD

2016 ◽  
Vol 6 (21) ◽  
pp. 7773-7782 ◽  
Author(s):  
Huiqing Yang ◽  
Xin Wang ◽  
Yuan Ma ◽  
Li Wang ◽  
Jinglai Zhang
Keyword(s):  
Ionic Liquids ◽  
Quaternary Ammonium ◽  
Theoretical Study ◽  
Hydroxyl Groups ◽  
Coupling Reactions ◽  
Highly Efficient

The mechanism of coupling reactions of CO2 with PO catalyzed by NEtn(HE)4−nBr (n = 1–4) by QM and MM.

scholarly journals Hydroxyl Functionalized Pyridinium Ionic Liquids: Experimental and Theoretical Study on Physicochemical and Electrochemical Properties

2019 ◽  
Vol 7 ◽  
Author(s):  
Kallidanthiyil Chellappan Lethesh ◽  
Sigvart Evjen ◽  
Jaganathan Joshua Raj ◽  
Denis C. D. Roux ◽  
Vishwesh Venkatraman ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Electrochemical Properties ◽  
Theoretical Study

scholarly journals Synthesis, antibiotic structure–activity relationships, and cellulose dissolution studies of new room-temperature ionic liquids derived from lignin

2021 ◽  
Vol 14 (1) ◽  
Author(s):  
Shihong Liu ◽  
Michael Gonzalez ◽  
Celine Kong ◽  
Scott Weir ◽  
Aaron M. Socha
Keyword(s):  
Antibacterial Activity ◽  
Ionic Liquids ◽  
Room Temperature ◽  
Oxidation Products ◽  
Cellulose Dissolution ◽  
Melting Points ◽  
E Coli ◽  
Alkyl Chains ◽  
Renewable Feedstocks ◽  
Commodity Chemicals

Abstract Background Ionic liquids (ILs) are promising pretreatment solvents for lignocellulosic biomass, but are largely prepared from petroleum precursors. Benzaldehydes from depolymerized lignin, such as vanillin, syringaldehyde, and 4-methoxy benzaldehyde, represent renewable feedstocks for the synthesis of ionic liquids. We herein report syntheses of novel lignin-derived ionic liquids, with extended N-alkyl chains, and examine their melting points, cellulose dissolution capacities, and toxicity profiles against Daphnia magna and E. coli strain 1A1. The latter organism has been engineered to produce isoprenol, a drop-in biofuel and precursor for commodity chemicals. Results The new N,N-diethyl and N,N-dipropyl methyl benzylammonium ILs were liquids at room temperature, showing 75–100 °C decreased melting points as compared to their N,N,N-trimethyl benzylammonium analog. Extension of N-alkyl chains also increased antibacterial activity threefold, while ionic liquids prepared from vanillin showed 2- to 4-fold lower toxicity as compared to those prepared from syringaldehyde and 4-methoxybenzaldehyde. The trend of antibacterial activity for anions of lignin-derived ILs was found to be methanesulfonate < acetate < hydroxide. Microcrystalline cellulose dissolution, from 2 to 4 wt% after 20 min at 100 °C, was observed in all new ILs using light microscopy and IR spectroscopy. Conclusions Ionic liquids prepared from H-, S- and G-lignin oxidation products provided differential cytotoxic activity against E. coli and D. magna, suggesting these compounds could be tailored for application specificity within a biorefinery.

scholarly journals Imidazole-based ionic liquids as rheological modifiers of heavy crude oil: An experimental and theoretical study

AIP Advances ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 035204
Author(s):  
Omar Martínez-Mora ◽  
Diana Campa-Guevara ◽  
Rocío Meza-Gordillo ◽  
Rodrigo Sánchez ◽  
Magali Salas-Reyes ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Crude Oil ◽  
Theoretical Study ◽  
Heavy Crude Oil ◽  
Heavy Crude

Long alkyl chain quaternary ammonium-based ionic liquids and potential applications

2006 ◽  
Vol 8 (9) ◽  
pp. 798 ◽  
Author(s):  
Juliusz Pernak ◽  
Marcin Smiglak ◽  
Scott T. Griffin ◽  
Whitney L. Hough ◽  
Timothy B. Wilson ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Quaternary Ammonium ◽  
Alkyl Chain ◽  
Potential Applications ◽  
Long Alkyl Chain

Second hyperpolarizability of multimetallocenes [Cp–Mn–Cp] of Be, Mg and Ca

2015 ◽  
Vol 14 (01) ◽  
pp. 1550002 ◽  
Author(s):  
Kaushik Hatua ◽  
Prasanta K. Nandi
Keyword(s):  
Charge Transfer ◽  
Theoretical Study ◽  
Small Variation ◽  
Cooperative Effect ◽  
Second Hyperpolarizability ◽  
Nlo Property ◽  
Metal Atoms ◽  
Bonding Interaction ◽  
Charge Transfer Transitions ◽  
The Difference

Multimetallocene complexes ( Cp – M n– Cp ) of Be , Mg and Ca have been considered for the theoretical study of static second hyperpolarizability using a number of DFT functionals. Owing to the cooperative effect in bonding, beryllium forms multiberyllocene complexes ( Cp – Be n– Cp ) which have sufficient thermal stability with respect to dissociation into neutral fragments up to n = 10. On the other hand, multimetallocene complexes of Mg and Ca are found to be stable for n ≤ 5 which may be due to the weaker covalent bonding interaction between the larger metal atoms. The rather small variation of linear and cubic polarizabilities of Cp – Be n– Cp complexes beyond n = 5 arises from the rather weaker charge transfer transitions. The difference in NLO property among the investigated metal complexes arises from the extent of charge transfer from the terminal metal atoms and the distance between them. The charge transfer at longer distances in the ground state of Mg and Ca complexes leads to more intense electronic transition — the spectroscopic parameters of which strongly favors the enhancement of second hyperpolarizability.

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