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.

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 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

scholarly journals A comparison of the chemical bonding and reactivity of Si8H8O12 and Ge8H8O12: A theoretical study

2021 ◽  
Vol 154 (16) ◽  
pp. 164305
Author(s):  
Jules Tshishimbi Muya ◽  
Kelling J. Donald ◽  
Arnout Ceulemans ◽  
Carol Parish
Keyword(s):  
Chemical Bonding ◽  
Theoretical Study

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.

Theoretical Study of Amino Acid-Based Ionic Liquids Interacting with Carbon Nanosystems

2015 ◽  
Vol 119 (48) ◽  
pp. 27080-27094 ◽  
Author(s):  
Cesar Herrera ◽  
Rafael Alcalde ◽  
Gregorio García ◽  
Mert Atilhan ◽  
Santiago Aparicio
Keyword(s):  
Ionic Liquids ◽  
Amino Acid ◽  
Theoretical Study
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