Stereoelectronic properties and activity of some imidazolinone herbicides: A computational approach

R. Galeazzi, C. Marucchini, M. Orena, C. Zadra

Research output: Contribution to journalArticlepeer-review

Abstract

Significant quantum chemical descriptors [net atomic charges, nucleophilic and electrophilic frontier electronic density, HOMO-LUMO energy gap and molecular electrostatic potential] were derived for a series of imidazolinone herbicides, 1a-i, which are effective as inhibitors of acetohydroxyacid synthase; their stereoelectronic properties were correlated with the biological activity and a 3D-QSAR Receptor Surface Model of the inhibition site was developed.

Original languageEnglish
Pages (from-to)191-200
Number of pages10
JournalJournal of Molecular Structure: THEOCHEM
Volume640
DOIs
Publication statusPublished - Nov 17 2003

Keywords

  • Computational investigation
  • Imidazolinone herbcides
  • Receptor Surface Model
  • Stereoelctronic properties

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

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