Using Theoretical Descriptors in Structural Activity Relationships: 4. Molecular Orbital Basicity and Electrostatic Basicity

摘要

Quantitative Structure Activity Relationships (QSAR) have been used to develop predictive equations for numerous biological and physicocochemical properties. Linear Solvation Energy Relationship (LSER), a sub-set of QSAR have been used by Kamlet and Taft to correlate over 100 solute/solvent dependent interactions with a set of empirically derived descriptors. A major difficulty with this approach is the use of these empirically determined parameters. A new approach, based upon the generalized LSER approach, has been developed. This technique, called theoretical LSER, uses only structural and quantum chemically derived descriptors. The introduction of basicity terms into the theoretical LSER is discussed. Keywords: Structure activity relationships, Linear solvation energy relationships. (MJM)