Premium
Using theoretical descriptors in linear free energy relationships: characterizing several polarity, acid and basicity scales
Author(s) -
Famini George R.,
Wilson Leland Y.
Publication year - 1999
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/(sici)1099-1395(199908)12:8<645::aid-poc165>3.0.co;2-s
Subject(s) - chemistry , polarity (international relations) , computational chemistry , free energy relationship , chemical physics , energy (signal processing) , biochemistry , statistics , classical mechanics , kinetics , physics , cell , mathematics , reaction rate constant
The widespread application of computational techniques to studies in biological, chemical and environmental sciences has led to a quest for important, characteristic molecular parameters that may be directly derived from these computational methods. Theoretical linear solvation energy relationships (TLSER) combine computational molecular orbital parameters with the linear solvation energy relationship (LSER) of Kamlet and Taft to characterize, understand and predict properties which depend upon solute–solvent interactions. The TLSER methodology was used to correlate and to attempt to understand and probe eight solvent scales commonly used in linear free energy relationships and physical organic chemistry. Correlations are presented which demonstrate the ability of the TLSER not only to predict values for these solvent scales, but which also serve as a probe to attempt to understand the underlying physical meaning of these solvent scales. This article is a US Government work and is in the public domain in the United States.