Aggregation Behavior of Poly(3-hexylthiophene) in Solvent Mixtures: Linear Solvation Energy Relationship (LSER) Modeling and COSMO-RS Calculations

2018 ◽  
Vol 219 (8) ◽  
pp. 1700545 ◽  
Author(s):  
Marni Sapolsky ◽  
John McFaddin ◽  
David Boucher
Keyword(s):  
Solvation Energy ◽  
Aggregation Behavior ◽  
Solvent Mixtures ◽  
Linear Solvation Energy Relationship ◽  
Linear Solvation Energy ◽  
Linear Solvation

Computational Parameters in Correlation Analysis: Gas-Water Distribution Coefficient

1999 ◽  
Vol 64 (11) ◽  
pp. 1727-1747 ◽  
Author(s):  
George R. Famini ◽  
Dalia Benyamin ◽  
Christina Kim ◽  
Rattiporn Veerawat ◽  
Leland Y. Wilson
Keyword(s):  
Correlation Analysis ◽  
Distribution Coefficient ◽  
Water Distribution ◽  
Solvation Energy ◽  
Linear Solvation Energy Relationships ◽  
Linear Solvation Energy Relationship ◽  
Energy Relationships ◽  
Linear Solvation Energy ◽  
Water Equilibrium ◽  
Linear Solvation

Theoretical linear solvation energy relationships (TLSER) combine computational molecular parameters with the linear solvation energy relationship (LSER) of Kamlet and Taft to characterize and predict properties of compounds. This paper examines the correlation of the gas-water equilibrium constant for 423 compounds with the TLSER parameters. Also, it describes new parameters designed to improve the TLSER information content.

Correlation of gas–liquid partition coefficients using a generalized linear solvation energy relationship

2005 ◽  
Vol 80 (2) ◽  
pp. 183-188 ◽  
Author(s):  
Jung Hag Park ◽  
Young Kyu Lee ◽  
Jin Soon Cha ◽  
Seog K. Kim ◽  
Yong Rok Lee ◽  
...  
Keyword(s):  
Partition Coefficients ◽  
Solvation Energy ◽  
Linear Solvation Energy Relationship ◽  
Linear Solvation Energy ◽  
Linear Solvation
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