Estimation of Surfactant Tail Transfer Free Energies from Polar Solvents to Micelle Core

Langmuir ◽  
1995 ◽  
Vol 11 (12) ◽  
pp. 4673-4677 ◽  
Author(s):  
R. Nagarajan ◽  
Chien-Chung Wang
Keyword(s):  
Free Energies ◽  
Polar Solvents ◽  
Micelle Core

scholarly journals Predicting solvation free energies and thermodynamics in polar solvents and mixtures using a solvation-layer interface condition

2017 ◽  
Vol 146 (9) ◽  
pp. 094103 ◽  
Author(s):  
Amirhossein Molavi Tabrizi ◽  
Spencer Goossens ◽  
Ali Mehdizadeh Rahimi ◽  
Matthew Knepley ◽  
Jaydeep P. Bardhan
Keyword(s):  
Interface Condition ◽  
Free Energies ◽  
Polar Solvents ◽  
Layer Interface ◽  
Solvation Free Energies

Application of the Linearized MD Approach for Computing Equilibrium Solvation Free Energies of Charged and Dipolar Solutes in Polar Solvents

2002 ◽  
Vol 106 (50) ◽  
pp. 13078-13088 ◽  
Author(s):  
M. V. Vener ◽  
I. V. Leontyev ◽  
Yu. A. Dyakov ◽  
M. V. Basilevsky ◽  
M. D. Newton
Keyword(s):  
Free Energies ◽  
Polar Solvents ◽  
Solvation Free Energies

Tele-Substitution Reactions in the Synthesis of a Promising Class of Antimalarials

2020 ◽  
Author(s):  
Marat Korsik ◽  
Edwin Tse ◽  
David Smith ◽  
William Lewis ◽  
Peter J. Rutledge ◽  
...  
Keyword(s):  
Heterocyclic Ring ◽  
Ring System ◽  
Substitution Reactions ◽  
Laboratory Notebook ◽  
Polar Solvents ◽  
X Ray ◽  
X Ray Crystallography ◽  
The Core ◽  
Nmr Data

<p></p><p>We have discovered and studied a <i>tele</i>substitution reaction in a biologically important heterocyclic ring system. Conditions that favour the <i>tele</i>-substitution pathway were identified: the use of increased equivalents of the nucleophile or decreased equivalents of base, or the use of softer nucleophiles, less polar solvents and larger halogens on the electrophile. Using results from X-ray crystallography and isotope labelling experiments a mechanism for this unusual transformation is proposed. We focused on this triazolopyrazine as it is the core structure of the <i>in vivo </i>active anti-plasmodium compounds of Series 4 of the Open Source Malaria consortium.</p> <p> </p> <p>Archive of the electronic laboratory notebook with the description of all conducted experiments and raw NMR data could be accessed via following link <a href="https://ses.library.usyd.edu.au/handle/2123/21890">https://ses.library.usyd.edu.au/handle/2123/21890</a> . For navigation between entries of laboratory notebook please use file "Strings for compounds in the article.pdf" that works as a reference between article codes and notebook codes, also this file contain SMILES for these compounds. </p><br><p></p>

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