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.

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.

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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