QUANTUM-CHEMICAL DESCRIPTORS FOR LINEAR SOLVATION ENERGY RELATIONSHIPS

Linear solvation energy relationships (LSER) have been successfully us ed to correlate over 300 complex chemical and biochemical properties w ith small sets of descriptors related to fundamental characteristics o f molecular structure and chemistry. This is a branch of the unnamed s cience (after Hansch) which is concerned with the intricate interactio ns between chemicals and life. Until recently, the descriptors in thes e relationships have been empirically determined. Recent developments in both the experimental understanding of these descriptors and in mol ecular orbital calculations have provided a new ground for fertile int eraction between computational and experimental techniques. This manus cript describes development in the use of LSER and the recent molecula r orbital formulations which provide basic descriptors developed from fundamental computational techniques. Examples from current research a re presented to illustrate the expanding areas of chemistry accessible to these new ideas.