The development and determination of chemically distinct solute parameters for use in linear solvation energy relationships

2001 ◽  
Vol 183-184 ◽  
pp. 143-157 ◽  
Author(s):  
Jeff D. Weckwerth ◽  
Mark F. Vitha ◽  
Peter W. Carr
1999 ◽  
Vol 64 (11) ◽  
pp. 1727-1747 ◽  
Author(s):  
George R. Famini ◽  
Dalia Benyamin ◽  
Christina Kim ◽  
Rattiporn Veerawat ◽  
Leland Y. Wilson

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.


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