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

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 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.

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Document Details

Document Type
Technical Report
Publication Date
Nov 01, 1988
Accession Number
ADA202132

Entities

People

  • George R. Famini

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Air Force
  • Alcohols
  • Alkanes
  • Chemical Compounds
  • Chemical Synthesis
  • Chemistry
  • Engineering
  • Factor Analysis
  • Ketones
  • Organic Chemistry
  • Regression Analysis

Fields of Study

  • Chemistry

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  • Quantum Chemistry
  • Theoretical Analysis.

Technology Areas

  • Quantum Computing
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