LFER and CoMFA studies on optical resolution of alpha-alkyl alpha-aryloxy acetic acid methyl esters on DACH-DNB chiral stationary phase

J Comput Aided Mol Des. 1995 Apr;9(2):131-8. doi: 10.1007/BF00124403.

Abstract

The HPLC resolution of a series of racemic alpha-substituted alpha-aryloxy acetic acid methyl esters I on a pi-acid N,N'-(3,5-dinitrobenzoyl)-trans-1,2-diaminocyclohexane as chiral selector was modelled by linear free energy-related (LFER) equations and comparative molecular field analysis (CoMFA). Our results indicate that the retention process mainly depends on solute lipophilicity and steric properties, whereas enantioselectivity is primarily influenced by electrostatic and steric interactions. CoMFA provided additional information with respect to the LFER study, allowed the mixing of different subsets of I and led to a quantitative 3D model of steric and electrostatic factors responsible for chiral recognition.

Publication types

  • Comparative Study
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Acetates / chemistry*
  • Acetates / isolation & purification
  • Chromatography, High Pressure Liquid / methods
  • Cyclohexylamines
  • Esters / chemistry
  • Esters / isolation & purification
  • Models, Molecular
  • Molecular Conformation
  • Molecular Structure
  • Nitrobenzoates
  • Phenyl Ethers / chemistry*
  • Phenyl Ethers / isolation & purification
  • Propionates / chemistry*
  • Propionates / isolation & purification
  • Software
  • Stereoisomerism

Substances

  • Acetates
  • Cyclohexylamines
  • Esters
  • Nitrobenzoates
  • Phenyl Ethers
  • Propionates
  • N,N'-(3,5-dinitrobenzoyl)-1,2-diaminocyclohexane