Linear solvation energy relationships. Part 32. A co-ordinate covalency parameter, ξ, which, in combination with the hydrogen bond acceptor basicity parameter, β, permits correlation of many properties of neutral oxygen and nitrogen bases (including aqueous pKa)

1985 ◽  
pp. 1583-1589 ◽  
Author(s):  
Mortimer J. Kamlet ◽  
Jean-François Gal ◽  
Pierre-Charles Maria ◽  
Robert W. Taft
Keyword(s):  
Hydrogen Bond ◽  
Solvation Energy ◽  
Linear Solvation Energy Relationships ◽  
Hydrogen Bond Acceptor ◽  
Nitrogen Bases ◽  
Energy Relationships ◽  
Linear Solvation Energy ◽  
Aqueous Pka ◽  
Hydrogen Bond Acceptor Basicity ◽  
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.

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