Non-covalent interactions in ionic liquid ion pairs and ion pair dimers: a quantum chemical calculation analysis

2015 ◽  
Vol 17 (26) ◽  
pp. 16846-16857 ◽  
Author(s):  
Bogdan A. Marekha ◽  
Oleg N. Kalugin ◽  
Abdenacer Idrissi
Keyword(s):  
Ionic Liquid ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Ion Pairs ◽  
Ion Pair ◽  
Chemical Calculation ◽  
Non Covalent Interactions ◽  
Calculation Analysis ◽  
Covalent Interactions

Weak non-covalent interactions were studied by means of QTAIM and NCI approaches in ion pairs and ion pair dimers of 1-alkyl-3-methylimidazolium cations coupled with perfluorinated anions.

scholarly journals Synthesis of N,N-Diethyldithiocarbamate Nitrile Ethyl and the Chelating Behaviors with Metal Ions

2015 ◽  
Vol 2015 ◽  
pp. 1-6
Author(s):  
Zhonghui Zhang ◽  
Lijun Shi ◽  
Wen Deng ◽  
Dengbang Jiang ◽  
Yaozhong Lan
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Calculation ◽  
Peak Wavelength ◽  
Ethyl Xanthate ◽  
Characteristic Absorption Peak ◽  
Reaction Intensity ◽  
Flotation Performance ◽  
Calculation Analysis ◽  
Better Than

The N,N-diethyldithiocarbamate nitrile ethyl (NND) was the nonionic polar collector, and it can synthesize the NND in dimethyl sulfoxide solvent. This method can effectively reduce the reaction intensity and the coefficient of the synthetic risk. The purity of NND which we synthesized is 94.23%, and the yield is 91.06%. UV analysis shows that the characteristic absorption peak wavelength of the NND is 276 nm, and its absorbance is 0.901. Based on the interaction of NND + Mn+(Mn+= Fe3+, Cu2+, Zn2+, Pb2+) and the quantum chemical calculation analysis of the NND and ethyl xanthate, we can conclude that the flotation performance of NND should be better than that of ethyl xanthate.

Carbonate based ionic liquid synthesis (CBILS®): thermodynamic analysis

2016 ◽  
Vol 18 (46) ◽  
pp. 31904-31913 ◽  
Author(s):  
Roland S. Kalb ◽  
Elena N. Stepurko ◽  
Vladimir N. Emel'yanenko ◽  
Sergey P. Verevkin
Keyword(s):  
Ionic Liquid ◽  
Thermodynamic Analysis ◽  
Experimental Verification ◽  
Quantum Chemical Calculation ◽  
Calculation Method ◽  
Quantum Chemical ◽  
Chemical Calculation

Devolvement and experimental verification of a new quantum-chemical calculation method for the prediction of Carbonate Based Ionic liquid Synthesis (CBILS®) reactions.

Examination on Permittivity Estimation of Hydrocarbon-based Thermosetting Resin based on Quantum Chemical Calculation

2017 ◽  
Vol 137 (11) ◽  
pp. 626-631 ◽  
Author(s):  
Yuki Fuchi ◽  
Ryota Nakasako ◽  
Masahiro Kozako ◽  
Masayuki Hikita ◽  
Nobuhito Kamei
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Calculation ◽  
Thermosetting Resin

Effect of temperature on chiroptical and conformational properties of acyclic ketoses

1980 ◽  
Vol 45 (2) ◽  
pp. 475-481
Author(s):  
Slavomír Bystrický ◽  
Tibor Sticzay ◽  
Igor Tvaroška
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Conformational Mobility ◽  
Effect Of Temperature ◽  
Chemical Calculation ◽  
Cd Spectra ◽  
Conformational Properties ◽  
Temperature Dependences

Conformational mobility of tetruloses, 2-pentuloses, D-3-pentulose and 4-deoxy-L-pentulose was studied by measuring temperature dependences of CD spectra in the region +40°C to -140°C in a methanol-ethanol (1:4) mixture. The changes in spectra reflect the population of rotamers around bonds to the carbonyl chromophore. The most stable conformers were determined by PCILO quantum chemical calculation.

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