Binding Energies and Structures of NaI−(CH3CN)n=1-9Clusters: Theoretical Study of the Contact Ion Pair versus the Solvent-Separated Ion Pair Structures in a Molecular Cluster

2000 ◽  
Vol 104 (22) ◽  
pp. 5204-5212 ◽  
Author(s):  
G. Grégoire ◽  
V. Brenner ◽  
P. Millié
Keyword(s):  
Theoretical Study ◽  
Ion Pair ◽  
Binding Energies ◽  
Molecular Cluster ◽  
Contact Ion Pair

Nature of the contact ion pair trichloromethyl-chloride (CCl3+Cl-). A theoretical study

1985 ◽  
Vol 89 (12) ◽  
pp. 2688-2694 ◽  
Author(s):  
Alan E. Reed ◽  
Frank Weinhold ◽  
Robert Weiss ◽  
Juergen Macheleid
Keyword(s):  
Theoretical Study ◽  
Ion Pair ◽  
Contact Ion Pair

Steady-State Spectroscopy to Single Out the Contact Ion Pair in Excited-State Proton Transfer

2021 ◽  
Vol 12 (6) ◽  
pp. 1683-1689
Author(s):  
Alexander Grandjean ◽  
J. Luis Pérez Lustres ◽  
Stephan Muth ◽  
Daniel Maus ◽  
Gregor Jung
Keyword(s):  
Excited State ◽  
Steady State ◽  
Proton Transfer ◽  
Ion Pair ◽  
Contact Ion Pair ◽  
Excited State Proton Transfer

scholarly journals Theoretical Study of Carbon Clusters in Silicon Carbide Nanowires

2011 ◽  
Vol 2011 ◽  
pp. 1-8
Author(s):  
J. M. Morbec ◽  
R. H. Miwa
Keyword(s):  
Silicon Carbide ◽  
Theoretical Study ◽  
Binding Energies ◽  
Carbon Clusters ◽  
Sic Nanowires ◽  
Nanowire Surface ◽  
Nanowires Growth ◽  
Carbon Coated ◽  
Favorable Configuration ◽  
Small Clusters

Using first-principles methods we performed a theoretical study of carbon clusters in silicon carbide (SiC) nanowires. We examined small clusters with carbon interstitials and antisites in hydrogen-passivated SiC nanowires growth along the [100] and [111] directions. The formation energies of these clusters were calculated as a function of the carbon concentration. We verified that the energetic stability of the carbon defects in SiC nanowires depends strongly on the composition of the nanowire surface: the energetically most favorable configuration in carbon-coated [100] SiC nanowire is not expected to occur in silicon-coated [100] SiC nanowire. The binding energies of some aggregates were also obtained, and they indicate that the formation of carbon clusters in SiC nanowires is energetically favored.

Ion pair formation involving methylated lysine side chains: A theoretical study

1994 ◽  
Vol 18 (4) ◽  
pp. 381-389 ◽  
Author(s):  
Janez Mavri ◽  
Hans J. Vogel
Keyword(s):  
Theoretical Study ◽  
Ion Pair ◽  
Pair Formation ◽  
Side Chains ◽  
Ion Pair Formation ◽  
Methylated Lysine

scholarly journals Solvent and Salt Effect on Lithium Ion Solvation and Contact Ion Pair Formation in Organic Carbonates: A Quantum Chemical Perspective

2018 ◽  
Vol 122 (45) ◽  
pp. 25930-25939 ◽  
Author(s):  
Veerapandian Ponnuchamy ◽  
Stefano Mossa ◽  
Ioannis Skarmoutsos
Keyword(s):  
Quantum Chemical ◽  
Salt Effect ◽  
Lithium Ion ◽  
Ion Pair ◽  
Pair Formation ◽  
Ion Solvation ◽  
Ion Pair Formation ◽  
Contact Ion Pair ◽  
Organic Carbonates

Sodium–carboxylate contact ion pair formation induces stabilization of palmitic acid monolayers at high pH

2017 ◽  
Vol 19 (16) ◽  
pp. 10481-10490 ◽  
Author(s):  
Ellen M. Adams ◽  
Bethany A. Wellen ◽  
Raphael Thiraux ◽  
Sandeep K. Reddy ◽  
Andrew S. Vidalis ◽  
...  
Keyword(s):  
Fatty Acids ◽  
Palmitic Acid ◽  
Ion Pair ◽  
Pair Formation ◽  
High Ph ◽  
Ion Pair Formation ◽  
Sodium Carboxylate ◽  
Contact Ion Pair ◽  
Theory And Experiments

Theory and experiments show that ion-pair formation drives adsorption of deprotonated fatty acids to the interface.

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