Ab Initio Prediction of Proton NMR Chemical Shifts in Imidazolium Ionic Liquids

2013 ◽  
Vol 117 (11) ◽  
pp. 3186-3197 ◽  
Author(s):  
Su Chen ◽  
R. Vijayaraghavan ◽  
Douglas R. MacFarlane ◽  
Ekaterina I. Izgorodina
Keyword(s):  
Ionic Liquids ◽  
Ab Initio ◽  
Chemical Shifts ◽  
Proton Nmr ◽  
Imidazolium Ionic Liquids ◽  
Nmr Chemical Shifts ◽  
Ab Initio Prediction

Probing structural patterns of ion association and solvation in mixtures of imidazolium ionic liquids with acetonitrile by means of relative1H and13C NMR chemical shifts

2015 ◽  
Vol 17 (35) ◽  
pp. 23183-23194 ◽  
Author(s):  
Bogdan A. Marekha ◽  
Oleg N. Kalugin ◽  
Marc Bria ◽  
Abdenacer Idrissi
Keyword(s):  
Ionic Liquids ◽  
Chemical Shift ◽  
Chemical Shifts ◽  
Ion Association ◽  
Ion Solvation ◽  
Mixture Composition ◽  
Imidazolium Ionic Liquids ◽  
Structural Patterns ◽  
Nmr Chemical Shifts ◽  
Molecular Solvents

Competition between ion solvation and association in mixtures of imidazolium ionic liquids and molecular solvents can be systematically addressed by the analysis of relative chemical shift variation with mixture composition.

Ab initio prediction of 29Si-NMR chemical shifts

2002 ◽  
Vol 1 (1) ◽  
pp. 63-65
Author(s):  
Chu Shidong ◽  
Li Yingxia ◽  
Song Ni ◽  
Guan Huashi
Keyword(s):  
Ab Initio ◽  
Chemical Shifts ◽  
29Si Nmr ◽  
Nmr Chemical Shifts ◽  
Ab Initio Prediction

Prediction of 1H NMR chemical shifts for clusters of imidazolium-based ionic liquids

2017 ◽  
Vol 19 (26) ◽  
pp. 17411-17425 ◽  
Author(s):  
Su Chen ◽  
Ekaterina I. Izgorodina
Keyword(s):  
Ionic Liquids ◽  
1H Nmr ◽  
Continuum Model ◽  
Chemical Shifts ◽  
Proton Nmr ◽  
Cluster Approach ◽  
Nmr Chemical Shifts

In this study we predict proton NMR chemical shifts of imidazolium-based ionic liquids using a cluster approach in combination with a conductor-like polarisable continuum model.

Preparation, 1H and 13C NMR, and ab initio/IGLO study of mono-O-protonated deltic acid and theoretical investigation of di-, tri-, and tetra-O-protonated deltic acids

1999 ◽  
Vol 77 (5-6) ◽  
pp. 525-529 ◽  
Author(s):  
GK Surya Prakash ◽  
Golam Rasul ◽  
George A Olah ◽  
Ronghua Liu ◽  
Thomas T Tidwell
Keyword(s):  
Nmr Spectroscopy ◽  
Ab Initio ◽  
Theoretical Investigation ◽  
13C Nmr ◽  
Chemical Shifts ◽  
1H And 13C Nmr ◽  
Nmr Chemical Shifts ◽  
Molar Solution ◽  
Protonated Species ◽  
C Nmr

The hitherto elusive mono-O-protonated deltic acid C3O3H3+ was prepared by protolysis of di-tert-butoxy deltate in FSO3H-SO2ClF and in FSO3H:SbF5 (Magic Acid; 1:1 molar solution) in SO2ClF as solvent at -78°C and was characterized by 1H and 13C NMR spectroscopy. The structure and NMR chemical shifts were also calculated by the ab initio/IGLO method. No NMR evidence was found for persistent di-O-protonated deltic acid under these conditions, although a limited equilibrium with the mono-O-protonated species can be involved. Di-, tri-, and tetra-O-protonated deltic acids were also studied by ab initio/IGLO method.Key words: protonated deltic acid, aromaticity, superacids, NMR spectroscopy, ab initio and IGLO calculations.

Aggregation behavior of pyridinium based ionic liquids in water – Surface tension, 1H NMR chemical shifts, SANS and SAXS measurements

2012 ◽  
Vol 371 (1) ◽  
pp. 52-61 ◽  
Author(s):  
Nandhibatla V. Sastry ◽  
Nilesh M. Vaghela ◽  
Pradip M. Macwan ◽  
Saurabh S. Soni ◽  
Vinod K. Aswal ◽  
...  
Keyword(s):  
Surface Tension ◽  
Ionic Liquids ◽  
1H Nmr ◽  
Water Surface ◽  
Chemical Shifts ◽  
Aggregation Behavior ◽  
Nmr Chemical Shifts
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