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 language | English |
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Pages (from-to) | 191-200 |
Number of pages | 10 |
Journal | Journal of Molecular Structure: THEOCHEM |
Volume | 640 |
DOIs | |
Publication status | Published - 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