scholarly journals Non-additive electronic polarizabilities of ionic liquids: charge delocalization effects

2021 ◽  
pp. 117099
Author(s):  
Carlos Damián Rodríguez-Fernández ◽  
Elena López Lago ◽  
Christian Schröder ◽  
Luis M. Varela
Keyword(s):  
Ionic Liquids ◽  
Charge Delocalization ◽  
Delocalization Effects

15N CHEMICAL SHIFT CALCULATIONS AND NATURAL BONDING ORBITAL ANALYSES OF (BENZAMIDE)n = 1 - 6 CLUSTERS

2009 ◽  
Vol 08 (supp01) ◽  
pp. 973-982 ◽  
Author(s):  
MEHDI D. ESRAFILI ◽  
JAVAD BEHESHTIAN ◽  
NASSER L. HADIPOUR
Keyword(s):  
Bond Distance ◽  
Nbo Analysis ◽  
Crystalline Lattice ◽  
Chemical Shielding ◽  
Charge Delocalization ◽  
Cooperative Effects ◽  
Natural Bonding Orbital ◽  
Shielding Tensors ◽  
Chemical Shift Calculations ◽  
Delocalization Effects

A DFT/B3LYP study was performed to calculate 15 N chemical shielding tensors in ( benzamide )n = 1-6 clusters. We found that N–H⋯O hydrogen bonds around the benzamide molecule in crystalline lattice have significant influences on the 15 N chemical shielding tensors. For ( benzamide )n clusters, the n-dependent trend in 15 N chemical shielding appears to be correlated with cooperative effects in R [N–H⋯O ] bond distance. Natural bonding orbital (NBO) analysis was used to rationalize the chemical shielding results in terms of [Formula: see text] charge delocalization effects in the benzamide clusters. This suggests that 15 N chemical shielding measurements can provide a useful probe of electron delocalization phenomena in both gaseous and condensed media.

Charge delocalization effects on Nafion structure and water /proton dynamics in hydrated environments

2020 ◽  
Vol 504 ◽  
pp. 112340
Author(s):  
Rakesh Pant ◽  
Soumyadipta Sengupta ◽  
Alexey V. Lyulin ◽  
Arun Venkatnathan
Keyword(s):  
Water Proton ◽  
Charge Delocalization ◽  
Proton Dynamics ◽  
Delocalization Effects

Towards a Better Understanding of 'Delocalized Charge' in Ionic Liquid Anions

2007 ◽  
Vol 60 (1) ◽  
pp. 15 ◽  
Author(s):  
Ekaterina I. Izgorodina ◽  
Maria Forsyth ◽  
Douglas R. MacFarlane
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Melting Point ◽  
Proton Affinity ◽  
Molten Salts ◽  
Charge Delocalization ◽  
Range Of Values

One of the main characteristics that are attributed to ionic liquids (especially those with a low melting point) is that the anions comprising the ionic liquids possess a certain degree of charge delocalization as compared to anions in traditional molten salts. Based on the proton affinity equilibrium we proposed a new energetic criterion that can be used as a measure of charge delocalization. The proposed proton affinity comparison quantifies the extent to which ionic liquid anions are delocalized. Thus it should lead to a better understanding towards the design of task-specific ionic liquids. Therefore, this criterion can be applied to newly designed anions to assure that the extent of charge delocalization falls within the same range of values on the proton affinity scale as other commonly used ionic liquid anions.

Design and synthesis of new anionic “polymeric ionic liquids” with high charge delocalization

2011 ◽  
Vol 2 (11) ◽  
pp. 2609 ◽  
Author(s):  
A. S. Shaplov ◽  
P. S. Vlasov ◽  
M. Armand ◽  
E. I. Lozinskaya ◽  
D. O. Ponkratov ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Polymeric Ionic Liquids ◽  
Charge Delocalization ◽  
High Charge ◽  
Design And Synthesis

Impact of Aromatic Counter-Ions Charge Delocalization on the Micellization Behavior of Surface-Active Ionic Liquids

Langmuir ◽  
2019 ◽  
Vol 35 (45) ◽  
pp. 14586-14595 ◽  
Author(s):  
Onkar Singh ◽  
Pankaj Singla ◽  
Vinod Kumar Aswal ◽  
Rakesh Kumar Mahajan
Keyword(s):  
Ionic Liquids ◽  
Charge Delocalization ◽  
Counter Ions ◽  
Surface Active ◽  
Micellization Behavior

scholarly journals Charge delocalization and hyperpolarizability in Ionic Liquids

2021 ◽  
pp. 118153
Author(s):  
Carlos Damián Rodríguez-Fernández ◽  
Luis M. Varela ◽  
Christian Schröder ◽  
Elena López Lago
Keyword(s):  
Ionic Liquids ◽  
Charge Delocalization

Radiation Stability of Cations in Ionic Liquids. 2. Improved Radiation Resistance through Charge Delocalization in 1-Benzylpyridinium

2013 ◽  
Vol 117 (46) ◽  
pp. 14385-14399 ◽  
Author(s):  
Ilya A. Shkrob ◽  
Timothy W. Marin ◽  
Jasmine L. Hatcher ◽  
Andrew R. Cook ◽  
Tomasz Szreder ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Radiation Resistance ◽  
Radiation Stability ◽  
Charge Delocalization

scholarly journals Ionic liquids as tunable refractive index fluids

2021 ◽  
Vol 255 ◽  
pp. 05002
Author(s):  
Carlos Damián Rodríguez-Fernánde ◽  
Elena López Lago ◽  
Christian Schröder ◽  
Luis M. Varela
Keyword(s):  
Refractive Index ◽  
Ionic Liquids ◽  
Refractive Indices ◽  
Key Factors ◽  
Charge Delocalization ◽  
Wide Range ◽  
Tunable Refractive Index ◽  
Range Of Values

In this contribution we simulate the refractive index of several ion combinations yielding ionic liquids. The results show that their structural tunability can be exploited to successfully design liquids with task-specific refractive indices over a wide range of values, even higher than 2.0. Some designing clues are provided, being charge delocalization and the presence of fluorine atoms key factors to reach ion combinations with the highest refractive index possible.

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