Accession Number:

ADA202132

Title:

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

Descriptive Note:

Technical rept. Jan-Jun 1988

Corporate Author:

CHEMICAL RESEARCH DEVELOPMENT AND ENGINEERING CENTER ABERDEEN PROVING GROUNDMD

Personal Author(s):

Report Date:

1988-11-01

Pagination or Media Count:

47.0

Abstract:

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 solutesolvent 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.

Subject Categories:

  • Organic Chemistry
  • Physical Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE